GENERAL INFO
Title:
000156414
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/95595
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 25 Cl 1 F 1 N 5 O 3
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:
-1986.84695951
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.4953
3.3677
0.5692
9.1562
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-265.5061
-194.4036
-210.2480
-17.4510
4.1668
0.9935
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1986.84686426
Eh
Zero-point correction
0.457796
Eh
Thermal correction to Energy
0.488466
Eh
Thermal correction to Enthalpy
0.489410
Eh
Thermal correction to Gibbs Free Energy
0.391638
Eh
Sum of electronic and zero-point Energies
-1986.389069
Eh
Sum of electronic and thermal Energies
-1986.358399
Eh
Sum of electronic and thermal Enthalpies
-1986.357454
Eh
Sum of electronic and thermal Free Energies
-1986.455226
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-15.1884
6.3509
17.9437
20.1692
25.4905
44.2742
51.8066
54.0712
69.5532
75.3238
90.0462
97.4596
100.5842
113.1399
121.1402
135.6450
150.6705
155.5694
167.9597
185.3199
188.3077
219.1818
231.4511
231.9356
235.5430
264.9499
269.8515
280.0847
297.8835
312.5249
342.3451
349.7566
371.8968
386.5979
390.8874
395.2388
411.4273
443.4240
447.1854
464.6124
467.4736
481.0740
514.4535
519.5534
522.2433
547.1822
556.1858
565.3048
573.9268
603.0553
607.0210
646.0157
658.3104
674.0513
675.6044
700.5589
705.3064
717.8253
738.2618
751.9167
761.9338
772.4131
778.1095
784.9571
796.4492
803.5009
808.8821
839.4960
863.7161
868.2755
875.4757
884.5335
896.7067
903.2617
904.3340
917.5502
922.1821
938.4167
941.0703
960.6240
981.9340
992.7309
1002.8957
1026.7691
1027.9837
1036.0136
1050.7288
1055.6609
1059.2150
1076.6661
1085.8750
1093.8208
1113.0317
1121.1155
1133.1523
1136.5102
1158.3658
1160.9709
1179.9027
1191.7434
1195.7471
1200.1908
1217.5702
1242.4910
1245.6135
1257.0869
1268.2549
1269.5943
1274.0402
1275.9453
1286.3829
1292.9990
1300.7719
1305.4730
1321.8253
1331.5474
1345.0030
1349.6986
1362.2492
1364.3530
1372.5385
1381.2518
1394.1794
1398.4027
1402.7828
1406.2883
1421.0599
1438.3420
1442.4407
1446.4565
1450.9134
1458.5457
1467.6054
1472.2297
1480.7527
1483.2619
1492.5307
1503.0808
1525.2191
1550.1183
1571.5090
1593.4742
1603.6826
1614.1059
1624.8402
1644.4758
2834.8889
2860.1622
2871.8641
2955.5973
2959.6158
2964.0342
3001.8553
3009.6232
3024.6752
3026.4624
3041.7000
3077.9974
3082.1921
3086.0655
3097.9998
3113.3773
3130.5773
3154.2096
3156.0007
3176.8603
3179.0135
3183.8444
3221.4144
3497.6030
3544.6397
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.5501
3.2575
-0.3523
9.1564
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-263.1544
-193.5326
-209.5216
13.7111
4.6571
2.7097
Report data
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