GENERAL INFO
Title:
000059931
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37464
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 21 Cl 1 N 2 O 1
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:
-1227.83662215
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7184
-4.3152
-2.4043
4.9917
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.9243
-120.4582
-116.7505
1.6399
-1.2527
-1.3191
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1227.83666871
Eh
Zero-point correction
0.332387
Eh
Thermal correction to Energy
0.352557
Eh
Thermal correction to Enthalpy
0.353501
Eh
Thermal correction to Gibbs Free Energy
0.283502
Eh
Sum of electronic and zero-point Energies
-1227.504281
Eh
Sum of electronic and thermal Energies
-1227.484112
Eh
Sum of electronic and thermal Enthalpies
-1227.483168
Eh
Sum of electronic and thermal Free Energies
-1227.553167
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.2678
44.9148
52.9390
68.8369
81.4250
95.5883
115.5025
127.0121
140.4966
150.1761
165.1546
186.0833
204.0224
215.8479
237.0598
256.4588
277.8249
312.6668
318.0734
321.3585
346.6059
376.0760
409.5626
419.7702
450.0644
461.4303
468.9583
480.7224
525.4932
560.9485
606.8915
645.7605
685.7556
701.9147
729.9823
736.5289
755.2216
768.3804
780.0528
785.5951
826.8845
854.3280
865.7855
898.4370
917.5346
941.6311
947.8237
972.5354
983.6081
995.1437
1023.1110
1025.3450
1041.1204
1062.9653
1070.9868
1080.4213
1085.6305
1101.2820
1111.8699
1119.4454
1132.9673
1150.1423
1174.4095
1185.0028
1210.9659
1232.2286
1246.7473
1271.5557
1284.3195
1296.2878
1301.1706
1341.4503
1349.2674
1355.3065
1359.3411
1382.0010
1392.9562
1402.9058
1411.5755
1420.4477
1449.8843
1454.0643
1464.9166
1466.7953
1467.6177
1471.0447
1478.0696
1484.8358
1490.4813
1555.0229
1569.0358
1599.7513
1640.3939
2912.9077
2976.0567
2983.9450
2987.7200
2996.0304
3013.6287
3068.4531
3072.9334
3085.1572
3087.1966
3095.1003
3103.9533
3106.6271
3117.9057
3130.6446
3144.5569
3158.3951
3174.3099
3185.3562
3429.6631
3560.4229
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8204
-4.1376
2.6689
4.9916
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.5876
-119.7544
-116.6304
-2.1902
-0.7250
1.0774
Report data
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