GENERAL INFO
Title:
000002710
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/95
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 21 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:
-1266.85742413
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4330
1.0699
-0.5215
2.7086
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.9075
-127.7041
-123.8225
-5.8699
8.4941
-1.7039
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.85737558
Eh
Zero-point correction
0.347464
Eh
Thermal correction to Energy
0.365697
Eh
Thermal correction to Enthalpy
0.366641
Eh
Thermal correction to Gibbs Free Energy
0.300230
Eh
Sum of electronic and zero-point Energies
-1266.509912
Eh
Sum of electronic and thermal Energies
-1266.491679
Eh
Sum of electronic and thermal Enthalpies
-1266.490735
Eh
Sum of electronic and thermal Free Energies
-1266.557146
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-3.3688
33.7305
39.6235
52.6818
59.9950
66.7791
125.1607
134.2954
199.8523
207.9483
212.8099
219.8806
232.6008
248.2701
288.1187
314.0495
329.0867
332.6264
361.6884
393.3365
402.3141
410.7015
417.9035
476.3899
484.7378
492.1732
538.0161
609.7597
618.7242
619.9610
639.3045
672.1230
702.1116
718.5532
752.3217
764.2173
801.4804
817.3699
834.4658
844.3270
847.5850
852.9236
858.1070
923.4413
937.6172
953.9356
975.0470
987.3360
991.0263
995.3393
999.1624
1003.9260
1020.0994
1026.4976
1048.2157
1069.3360
1072.5018
1078.6847
1082.1629
1098.4030
1114.5192
1132.8545
1142.1512
1149.6394
1171.6440
1173.4150
1185.2352
1187.4700
1191.1550
1201.1658
1215.9625
1265.8557
1272.0165
1287.2202
1289.0504
1304.8811
1310.3511
1334.8884
1340.5950
1355.0971
1373.9829
1374.4411
1382.0394
1389.8614
1395.3100
1429.1123
1440.6177
1452.0289
1456.5429
1458.2070
1468.0510
1471.2990
1474.8336
1479.6359
1480.3311
1587.4810
1593.6577
1597.0917
1610.2922
2826.6021
2837.3382
2843.6063
2860.7444
2872.7482
2882.5730
3016.8243
3024.0688
3028.5647
3057.9897
3067.7545
3075.0659
3114.6210
3125.4602
3126.2477
3137.9761
3138.9221
3150.8048
3164.1589
3165.9901
3170.2162
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5757
0.8050
-0.2249
2.7079
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.0306
-125.0695
-123.9477
-4.0616
5.9911
-3.5034
Report data
This HTML file