GENERAL INFO
Title:
000002763
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/59
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 14 Cl 2 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:
-1648.42870915
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6647
0.2412
2.2439
2.3527
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.0541
-121.6284
-116.7804
-20.3401
-6.8546
-8.4841
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1648.42870661
Eh
Zero-point correction
0.239619
Eh
Thermal correction to Energy
0.257336
Eh
Thermal correction to Enthalpy
0.258280
Eh
Thermal correction to Gibbs Free Energy
0.191911
Eh
Sum of electronic and zero-point Energies
-1648.189087
Eh
Sum of electronic and thermal Energies
-1648.171371
Eh
Sum of electronic and thermal Enthalpies
-1648.170427
Eh
Sum of electronic and thermal Free Energies
-1648.236796
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-4.0882
20.1897
31.6063
38.6828
53.9374
79.3336
88.4202
155.3117
169.9014
212.2228
223.9348
251.7641
253.1067
268.5498
273.5871
312.6799
319.7312
325.7043
335.7047
404.0364
414.7325
422.1547
434.1970
438.5649
509.4004
522.5167
550.4350
578.2186
603.3953
632.5028
660.9289
680.5179
709.1967
722.0639
752.2338
779.2251
838.7634
848.4310
870.1478
875.3790
924.7867
929.6131
934.1901
956.1697
965.6792
972.8006
1000.5440
1007.7646
1015.2994
1043.9247
1081.5196
1107.9180
1114.3656
1152.6789
1166.6648
1171.7788
1195.7852
1200.4535
1208.9248
1244.5982
1291.0680
1293.9406
1352.1221
1364.8632
1371.6146
1391.3140
1403.7675
1442.1112
1457.7187
1463.2617
1475.4928
1485.2587
1496.5520
1575.2446
1614.5887
1685.2684
2996.0037
2999.1945
3096.6535
3100.2019
3100.6722
3108.5329
3109.1344
3114.3538
3131.7170
3135.2916
3163.2265
3167.3080
3215.1103
3522.2741
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6495
0.7857
2.1199
2.3523
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.9750
-123.8856
-113.3907
-21.8415
-3.2897
-6.9591
Report data
This HTML file