GENERAL INFO
Title:
000108371
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86040
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 20 Cl 1 N 1 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:
-1172.58331514
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4714
-2.2452
0.8485
2.8153
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3053
-113.5322
-113.4240
6.5108
-6.8292
1.9270
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1172.58320613
Eh
Zero-point correction
0.319739
Eh
Thermal correction to Energy
0.336096
Eh
Thermal correction to Enthalpy
0.337040
Eh
Thermal correction to Gibbs Free Energy
0.274266
Eh
Sum of electronic and zero-point Energies
-1172.263467
Eh
Sum of electronic and thermal Energies
-1172.247111
Eh
Sum of electronic and thermal Enthalpies
-1172.246166
Eh
Sum of electronic and thermal Free Energies
-1172.308940
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.6332
40.7279
65.6652
110.9706
131.2853
177.5989
184.4870
207.6706
225.0858
234.9060
280.8181
317.9163
322.6893
325.2727
332.2773
357.5099
384.6982
395.9852
435.2342
448.2921
462.7777
475.0607
493.2212
506.1556
545.8290
595.6889
641.5426
689.0165
702.3135
707.1872
742.8152
789.7706
812.3823
827.4706
857.7491
869.8151
901.9786
911.8506
916.0598
927.3863
937.7795
965.8934
977.4421
984.1034
1004.6155
1008.1968
1031.2844
1062.2163
1072.5411
1085.0437
1086.0090
1091.2421
1110.0060
1116.7458
1125.5248
1144.7645
1171.0299
1177.8796
1191.3940
1203.5947
1210.3843
1240.3044
1264.1963
1268.3007
1275.5515
1280.8758
1287.2310
1310.6933
1334.7791
1335.8442
1338.2985
1342.5385
1348.2445
1351.6995
1355.7728
1372.3242
1394.4423
1411.0062
1431.3838
1441.9816
1447.7004
1456.4763
1458.4463
1460.5260
1470.2125
1476.7226
1571.2348
1603.7732
2822.4615
2852.8537
2867.7510
2969.0682
2974.2941
2983.1927
2984.1590
2996.4546
3014.2351
3020.0991
3032.3570
3038.2434
3051.4334
3055.2173
3062.3023
3136.8790
3159.1407
3167.8893
3175.7981
3536.3280
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6335
2.2813
-0.2270
2.8150
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.1195
-112.9495
-111.9795
-6.9843
4.6469
0.6956
Report data
This HTML file