GENERAL INFO
Title:
000064719
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39876
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 27 H 26 F 1 N 1 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:
-1422.90484657
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9987
-3.0809
1.8759
4.1238
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.1553
-181.2150
-199.7232
22.6873
-5.5761
8.0290
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1422.90485586
Eh
Zero-point correction
0.460031
Eh
Thermal correction to Energy
0.489909
Eh
Thermal correction to Enthalpy
0.490853
Eh
Thermal correction to Gibbs Free Energy
0.394863
Eh
Sum of electronic and zero-point Energies
-1422.444825
Eh
Sum of electronic and thermal Energies
-1422.414947
Eh
Sum of electronic and thermal Enthalpies
-1422.414003
Eh
Sum of electronic and thermal Free Energies
-1422.509993
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.7837
14.4934
21.8617
25.1876
33.2579
44.2264
49.2449
60.6268
66.6299
76.2750
91.5171
104.2628
110.7478
119.2593
129.0146
158.9345
168.0505
192.6113
201.9685
217.9198
222.0209
241.4625
255.0694
260.9235
274.8952
298.9626
307.9183
329.0768
346.4119
356.4167
368.0984
380.9272
394.5576
402.5559
414.7687
420.9811
443.4120
448.6410
474.5027
494.7649
495.2989
512.2227
529.9736
545.9420
555.4859
583.5137
614.9147
617.2071
619.2850
644.1769
652.8471
665.0184
678.1413
697.0551
730.3129
759.8116
768.8698
772.0910
782.1403
798.7224
815.1298
822.2160
823.1163
840.6158
846.2827
852.3401
861.3720
872.1518
889.2951
898.5821
915.3566
922.0203
934.7160
936.4391
950.6512
955.6649
967.4492
978.6418
983.6877
989.4034
993.8668
1003.2782
1004.1122
1019.2957
1035.5715
1042.2850
1065.4995
1081.7267
1105.8209
1107.8845
1110.5367
1117.1367
1120.7149
1134.1146
1158.4101
1167.4713
1171.3259
1172.7947
1185.3844
1191.6216
1202.6719
1205.8978
1232.8694
1248.5948
1261.0332
1272.7163
1281.8483
1294.8589
1304.2364
1306.7307
1309.7404
1318.5173
1324.8409
1327.1285
1333.5068
1346.1144
1353.6677
1364.1516
1367.5534
1369.8923
1381.5991
1385.6168
1390.8942
1404.6750
1420.5241
1427.0539
1439.3916
1443.1276
1458.4278
1471.0383
1474.2589
1483.6412
1490.7076
1496.8681
1516.2655
1565.8158
1587.3115
1591.8220
1608.6487
1612.3460
1651.2949
1659.5315
2973.0085
2980.4371
2995.7982
3003.8494
3016.8615
3034.0679
3063.3370
3064.9024
3071.1203
3073.3367
3078.5909
3079.9230
3084.9196
3096.8235
3115.4835
3125.2972
3134.3204
3142.3731
3147.1021
3158.9100
3160.5862
3161.8019
3171.3182
3175.6868
3181.6521
3551.9899
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8278
-3.1926
-1.8634
4.1238
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.5881
-184.8473
-199.4355
-22.8244
-5.5070
-7.3643
Report data
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