GENERAL INFO
Title:
000059753
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37539
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 14 Cl 1 N 1 O 4
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:
-1432.45677310
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3521
3.8048
1.9109
5.4189
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.9537
-138.5850
-138.9167
-0.8173
-19.3142
2.1791
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1432.45675959
Eh
Zero-point correction
0.263794
Eh
Thermal correction to Energy
0.284974
Eh
Thermal correction to Enthalpy
0.285918
Eh
Thermal correction to Gibbs Free Energy
0.210079
Eh
Sum of electronic and zero-point Energies
-1432.192966
Eh
Sum of electronic and thermal Energies
-1432.171785
Eh
Sum of electronic and thermal Enthalpies
-1432.170841
Eh
Sum of electronic and thermal Free Energies
-1432.246680
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.2200
24.7969
33.8976
39.0099
55.5483
66.1307
78.0986
85.3431
91.4384
129.2357
157.9421
171.0443
181.2987
212.2495
222.8532
238.3593
292.2214
301.2419
348.8760
359.0758
379.3113
388.3856
399.6570
411.7922
418.7895
438.0534
503.3712
522.1176
537.3004
540.1364
554.8388
573.0195
589.0696
628.1445
635.3844
667.0466
676.9816
703.8050
720.8175
749.5903
776.3611
786.1966
823.7402
838.9937
873.8268
880.2846
888.4974
898.7933
949.4955
968.6981
969.2411
972.0172
980.6466
993.4338
1002.7130
1011.5431
1034.1539
1039.7574
1062.9719
1086.8378
1120.1845
1140.9857
1156.9270
1167.5833
1189.2566
1204.4458
1224.0258
1279.3528
1298.2212
1326.8671
1369.4655
1381.9572
1382.6226
1384.4308
1418.2391
1424.9679
1449.8449
1451.8131
1455.2424
1456.7523
1466.8500
1484.3958
1575.2567
1585.4229
1600.9959
1604.2111
1618.4199
1716.6630
3000.3613
3008.3091
3091.2964
3102.1009
3136.7117
3139.6443
3147.7706
3159.0923
3163.0335
3174.0484
3176.6945
3184.0471
3185.5146
3210.4936
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4366
-3.6080
-2.1309
5.4192
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.9047
-137.2141
-138.0073
-0.1951
20.3712
1.9495
Report data
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