GENERAL INFO
Title:
000053794
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35139
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 29 F 2 N 3 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1444.49036981
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6441
-1.9381
0.5916
3.3313
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-185.1865
-207.8229
-188.3016
-4.3783
-9.9684
3.6976
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1444.49032734
Eh
Zero-point correction
0.489852
Eh
Thermal correction to Energy
0.517900
Eh
Thermal correction to Enthalpy
0.518844
Eh
Thermal correction to Gibbs Free Energy
0.429218
Eh
Sum of electronic and zero-point Energies
-1444.000475
Eh
Sum of electronic and thermal Energies
-1443.972428
Eh
Sum of electronic and thermal Enthalpies
-1443.971483
Eh
Sum of electronic and thermal Free Energies
-1444.061109
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.1110
13.7531
26.2955
30.7404
35.5851
46.5005
56.3823
63.8002
68.6468
73.4871
87.1633
101.3009
135.3011
149.9858
163.5910
179.2144
194.4600
202.1650
213.9636
243.7510
256.3562
269.0208
279.7303
295.3408
304.7843
325.4170
332.8163
337.8833
348.0890
361.5191
365.6166
382.1145
390.0311
405.8620
409.3961
412.4372
420.7787
448.8397
469.4614
484.1444
510.8007
518.4532
529.7800
533.0973
574.6617
596.0899
614.0350
628.1069
628.4316
651.1920
697.0413
720.6386
734.2906
752.7805
768.2439
771.3693
789.1263
804.7175
819.7376
823.8316
828.5117
831.5282
844.7973
848.4365
856.0148
880.6872
886.2053
930.4119
933.1847
945.8640
952.3754
958.6667
959.0641
964.8718
982.6719
984.8324
1006.8661
1007.1052
1027.0653
1042.5147
1049.9624
1053.4423
1072.4121
1074.1186
1094.1964
1096.1291
1101.8120
1113.9795
1131.3957
1142.1388
1144.6168
1150.1368
1156.9189
1160.7456
1168.2687
1182.2029
1196.0626
1200.6778
1203.3176
1211.2883
1216.1186
1237.6331
1244.9502
1248.7539
1268.0486
1276.3027
1278.7198
1281.0918
1294.4994
1296.5841
1301.0373
1304.9513
1311.0530
1328.9443
1335.0968
1336.3000
1345.5180
1349.7224
1359.4266
1361.2777
1366.7935
1371.7705
1373.7902
1384.2740
1391.1225
1395.1161
1407.4668
1418.8712
1438.5052
1449.9899
1452.2879
1452.3644
1457.7986
1461.2018
1463.8982
1464.0005
1469.7864
1479.6072
1481.7176
1495.4507
1588.4722
1597.0049
1600.2520
1612.0102
1612.7594
2804.9940
2816.8678
2841.8199
2855.3613
2868.1775
2885.2141
2955.3992
2965.4913
2977.4577
2984.5070
3006.2717
3011.0749
3022.0915
3034.1445
3036.4844
3039.8125
3041.9611
3048.8677
3070.8337
3081.6938
3101.0134
3130.1708
3143.0104
3156.3547
3168.4822
3172.9592
3175.6732
3179.5938
3554.4300
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7600
-1.8213
-0.4061
3.3317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.4602
-207.6889
-188.1264
4.5638
-10.1270
-2.7118
Report data
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