GENERAL INFO
Title:
000053812
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35110
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 13 Cl 1 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:
-1264.01768734
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2293
-0.5737
-1.5258
4.5326
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.6653
-104.6283
-121.6510
-0.1610
0.6384
4.4608
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1264.01768447
Eh
Zero-point correction
0.241283
Eh
Thermal correction to Energy
0.258744
Eh
Thermal correction to Enthalpy
0.259688
Eh
Thermal correction to Gibbs Free Energy
0.194361
Eh
Sum of electronic and zero-point Energies
-1263.776401
Eh
Sum of electronic and thermal Energies
-1263.758941
Eh
Sum of electronic and thermal Enthalpies
-1263.757997
Eh
Sum of electronic and thermal Free Energies
-1263.823323
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.0218
38.7869
55.8415
60.1330
68.8556
88.4483
104.5248
155.9262
164.1335
209.6257
220.6061
238.8737
256.7243
290.8307
298.3110
346.6079
360.4230
388.3675
414.4119
446.2672
473.5902
498.9440
513.0936
527.0195
560.4765
591.0065
605.4646
629.6769
644.6552
666.0249
703.5937
724.7438
738.6795
785.2283
807.6421
830.2944
843.6980
846.6545
873.0173
876.5712
931.6264
954.9211
965.1912
986.0765
990.4996
1004.9278
1054.5579
1072.1172
1080.5684
1103.1495
1112.1369
1112.5731
1150.8761
1183.0538
1190.7026
1195.8179
1214.1415
1245.2852
1261.7864
1291.3660
1301.4291
1348.4886
1352.8353
1381.3207
1394.2437
1429.9402
1432.6681
1453.2820
1457.2403
1467.7423
1474.4191
1490.0538
1571.4328
1588.2355
1597.5928
1606.2004
1659.5867
2963.9675
3010.3323
3053.7093
3081.5074
3127.6891
3133.3749
3137.4459
3139.4700
3153.7958
3167.4392
3170.4565
3170.9453
3510.1459
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2460
-1.2025
-1.0336
4.5325
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6430
-103.4753
-122.8245
0.3787
-0.7526
1.6184
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