GENERAL INFO
Title:
000054047
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35003
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 11 Br 1 O 6
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:
-1079.72672556
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3087
5.6709
-0.1855
5.8229
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.4500
-126.2227
-146.1002
-10.3856
0.7514
0.4148
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1079.72669146
Eh
Zero-point correction
0.234421
Eh
Thermal correction to Energy
0.255264
Eh
Thermal correction to Enthalpy
0.256209
Eh
Thermal correction to Gibbs Free Energy
0.181051
Eh
Sum of electronic and zero-point Energies
-1079.492270
Eh
Sum of electronic and thermal Energies
-1079.471427
Eh
Sum of electronic and thermal Enthalpies
-1079.470483
Eh
Sum of electronic and thermal Free Energies
-1079.545641
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2292
24.2292
30.7537
31.0123
68.4504
94.6300
104.2413
114.5173
129.5778
168.1227
171.4906
184.4795
222.7400
229.6791
245.1957
249.8399
315.1596
341.3092
352.6289
368.6115
379.3171
382.8400
391.6967
417.9760
440.0683
445.6690
463.8567
473.8691
498.6823
537.3051
557.1467
570.5228
582.8892
589.8538
617.1884
634.3348
656.5856
673.7847
702.4558
715.3746
728.7835
741.3402
770.3428
772.5284
816.1528
847.8883
856.4116
865.0471
870.9360
917.3539
944.1871
958.1351
967.6784
986.7928
1004.8554
1013.9956
1027.8933
1088.7035
1143.3206
1147.5623
1175.3261
1204.8760
1217.4042
1231.0107
1249.4162
1268.9909
1271.5863
1296.2616
1304.1200
1315.2989
1320.6118
1349.7974
1388.0951
1415.3958
1417.9685
1423.3819
1473.1730
1504.3696
1518.3565
1579.1564
1588.5743
1611.2004
1625.3840
1637.0704
1657.1224
2559.2497
3106.9045
3119.0450
3151.4492
3156.4362
3171.9659
3178.8870
3194.4569
3476.0329
3535.6151
3545.8854
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7494
-5.7747
-0.0217
5.8232
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.0001
-132.8393
-146.0547
-9.8027
0.2087
0.0709
Report data
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