GENERAL INFO
Title:
000118978
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89333
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 11 Cl 1 F 3 N 3 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:
-1648.87822162
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5823
0.4330
0.0240
4.6028
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.4650
-153.8202
-134.7290
3.1881
-0.4746
-2.4717
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1648.87827440
Eh
Zero-point correction
0.221392
Eh
Thermal correction to Energy
0.243427
Eh
Thermal correction to Enthalpy
0.244371
Eh
Thermal correction to Gibbs Free Energy
0.169079
Eh
Sum of electronic and zero-point Energies
-1648.656882
Eh
Sum of electronic and thermal Energies
-1648.634847
Eh
Sum of electronic and thermal Enthalpies
-1648.633903
Eh
Sum of electronic and thermal Free Energies
-1648.709195
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.6182
38.8582
42.4584
55.8527
63.4187
74.1575
88.7098
119.1124
121.9860
137.7193
143.4499
169.5109
174.7746
195.9345
204.1421
209.1953
226.4227
233.4700
257.3642
283.6727
295.4680
307.1651
331.8688
346.2712
373.5271
389.9651
414.9911
436.7440
450.9028
475.8695
501.4385
544.7445
567.3518
596.9575
605.1560
651.4516
672.3471
683.7394
709.2167
716.9858
741.8367
751.2560
788.5688
800.5898
825.8193
873.3064
930.4266
934.7325
939.8391
1000.2016
1024.7947
1030.7196
1074.8129
1075.2818
1083.7758
1109.2383
1129.6842
1156.4664
1179.5915
1204.1191
1217.6878
1259.5924
1266.3035
1279.7603
1326.8931
1331.7306
1356.6888
1364.0954
1375.3002
1386.1991
1397.7951
1402.1075
1404.0231
1467.3366
1473.6763
1476.5310
1483.5229
1486.6604
1492.2752
1517.8826
1531.7876
1604.9210
2959.4760
2993.5782
2998.4149
2999.4259
3062.6331
3070.0523
3087.4063
3096.1023
3106.5006
3120.7654
3185.8885
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5358
-0.7633
-0.1659
4.6026
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.4978
-152.8406
-135.2601
4.1671
2.0385
-3.9196
Report data
This HTML file