GENERAL INFO
Title:
000055451
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37094
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 18 Cl 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:
-1283.61151862
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8449
-0.4632
0.6867
2.0223
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.3116
-126.0575
-118.7815
-4.0998
1.5896
-2.2213
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1283.61150913
Eh
Zero-point correction
0.293966
Eh
Thermal correction to Energy
0.314564
Eh
Thermal correction to Enthalpy
0.315508
Eh
Thermal correction to Gibbs Free Energy
0.239908
Eh
Sum of electronic and zero-point Energies
-1283.317543
Eh
Sum of electronic and thermal Energies
-1283.296945
Eh
Sum of electronic and thermal Enthalpies
-1283.296001
Eh
Sum of electronic and thermal Free Energies
-1283.371601
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1139
18.7990
25.2596
39.6845
53.9029
61.7496
78.1453
91.5396
104.8984
114.6039
142.9530
163.8147
177.2084
223.5703
234.0633
250.5793
251.0842
289.3312
307.6264
311.4467
338.3438
350.0520
385.4797
406.9206
455.0886
457.5247
495.6902
520.6089
552.6700
567.4514
621.9406
675.8163
704.2840
715.7074
772.8530
789.0040
798.7958
818.1850
831.8536
850.0259
853.5947
909.9571
961.2796
968.3991
983.1078
992.7019
1002.3267
1023.1247
1032.4637
1047.7153
1071.4845
1087.0895
1105.1412
1109.7193
1114.1514
1117.4548
1135.7699
1151.5016
1172.2548
1183.9639
1208.9770
1241.5591
1248.6663
1272.2765
1294.0082
1298.3235
1310.4321
1342.4266
1359.0896
1372.1461
1387.8969
1398.2921
1401.1940
1428.6130
1435.4856
1443.4476
1464.0313
1467.7350
1471.3442
1474.4213
1474.7639
1487.0542
1494.5548
1562.4403
1589.0780
1603.6277
1654.1887
2838.8485
2860.1692
2883.3475
2976.0181
2996.2152
3009.6087
3024.4498
3041.6884
3048.1400
3052.4530
3068.2644
3092.7823
3108.0885
3108.7755
3151.9559
3154.6330
3174.1332
3177.4892
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9054
-0.4005
0.5466
2.0223
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.9980
-126.5396
-117.9112
-3.7834
3.0183
-1.7586
Report data
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