GENERAL INFO
Title:
000002725
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 19 Cl 1 N 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:
-1189.55802448
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3509
-0.4211
-0.8911
4.4612
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.3759
-109.2899
-114.6065
1.8596
2.4145
-3.3736
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1189.55803572
Eh
Zero-point correction
0.311964
Eh
Thermal correction to Energy
0.330403
Eh
Thermal correction to Enthalpy
0.331348
Eh
Thermal correction to Gibbs Free Energy
0.262892
Eh
Sum of electronic and zero-point Energies
-1189.246071
Eh
Sum of electronic and thermal Energies
-1189.227632
Eh
Sum of electronic and thermal Enthalpies
-1189.226688
Eh
Sum of electronic and thermal Free Energies
-1189.295143
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.2705
30.0479
37.2263
49.5885
53.1979
65.0719
98.8214
134.5931
150.5658
201.5175
218.8883
225.0030
235.2641
264.3557
305.7154
319.8898
333.7868
355.5016
385.3644
404.9479
411.1353
416.1904
437.7665
495.1360
525.8266
541.6818
609.1912
619.5487
640.0853
670.9699
722.8728
738.3320
749.9515
771.9465
794.7631
823.9766
838.5491
849.6181
890.2330
901.9579
942.3478
953.0502
958.7000
965.8221
980.4030
999.6703
1000.0945
1032.5785
1033.9197
1038.5613
1052.6962
1070.8001
1079.4101
1087.1312
1097.0905
1106.4414
1135.0351
1151.9925
1165.1998
1183.7199
1193.3183
1212.0715
1219.6818
1245.2131
1264.1772
1278.9349
1294.3997
1301.1355
1305.3527
1345.1544
1352.2946
1365.4815
1379.6888
1399.0800
1415.1737
1421.4454
1440.0086
1451.2227
1455.9815
1463.1065
1470.1586
1473.4094
1476.7219
1479.8005
1487.7004
1563.9864
1580.2728
1585.0380
1596.0083
2837.9865
2848.3983
2864.3852
2998.2343
3015.8237
3018.3319
3022.8513
3025.9106
3062.5283
3077.3868
3082.1663
3123.6424
3125.3639
3136.4114
3142.2111
3153.8748
3164.9576
3168.2037
3169.8830
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3197
0.2694
1.0807
4.4609
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.4685
-108.2936
-115.3361
-2.1558
-2.5400
-2.1727
Report data
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