GENERAL INFO
Title:
000289969
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/182963
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C11H10ClNO5
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:
-1314.89688089
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9913
1.2870
-0.6999
2.4722
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.5013
-104.0724
-109.7252
-11.1197
-5.3144
-0.7754
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1314.89683919
Eh
Zero-point correction
0.196063
Eh
Thermal correction to Energy
0.213487
Eh
Thermal correction to Enthalpy
0.214431
Eh
Thermal correction to Gibbs Free Energy
0.147240
Eh
Sum of electronic and zero-point Energies
-1314.700776
Eh
Sum of electronic and thermal Energies
-1314.683353
Eh
Sum of electronic and thermal Enthalpies
-1314.682408
Eh
Sum of electronic and thermal Free Energies
-1314.749600
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9081
27.0091
27.9043
61.4065
72.5183
93.5597
100.0657
111.2954
132.8284
181.1989
223.2188
247.3224
256.2821
269.6912
298.2750
346.5861
362.2566
379.4653
410.9914
424.3095
461.5971
493.6681
496.6183
533.6653
590.0249
609.6661
651.3303
669.7895
682.4203
707.1403
713.1323
754.6590
788.1501
795.6718
836.3596
851.6037
861.5661
890.7519
907.2070
949.2175
972.1866
994.2710
1009.1466
1038.1634
1045.8748
1068.8235
1076.7929
1124.0777
1160.0886
1206.3786
1223.3886
1248.7987
1257.2697
1337.3333
1350.8606
1360.6906
1384.2727
1389.6261
1421.3272
1454.7449
1458.2961
1461.8389
1465.6088
1486.1908
1553.8764
1605.6637
1621.1178
1623.6073
2994.7563
3011.4255
3038.9991
3071.3801
3109.4679
3122.3488
3131.9967
3178.1090
3197.0549
3519.5554
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7489
-1.6757
-0.4911
2.4714
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.9786
-100.2494
-109.1369
-8.4980
5.9151
-1.0673
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