GENERAL INFO
Title:
000056313
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36573
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 11 Br 1 N 2 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:
-849.506224467
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6383
0.3842
0.0367
0.7459
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.9003
-125.4535
-122.8192
-3.4805
-1.6041
-6.0256
JOB
|
Energies
Energy
Value
Units
SCF Done:
-849.506151707
Eh
Zero-point correction
0.217948
Eh
Thermal correction to Energy
0.235323
Eh
Thermal correction to Enthalpy
0.236267
Eh
Thermal correction to Gibbs Free Energy
0.170236
Eh
Sum of electronic and zero-point Energies
-849.288204
Eh
Sum of electronic and thermal Energies
-849.270829
Eh
Sum of electronic and thermal Enthalpies
-849.269885
Eh
Sum of electronic and thermal Free Energies
-849.335916
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.9279
27.2859
47.7962
70.0142
82.4289
109.4879
137.2015
147.7189
158.7844
170.5397
195.3896
214.3209
266.7665
309.2841
336.7107
346.2865
363.2007
373.3273
403.3762
405.5529
442.4856
485.5844
516.0083
542.4234
611.8734
620.8396
630.5780
633.7283
653.4673
685.7468
710.2377
720.2406
755.0956
768.9642
786.5664
829.8255
843.6318
847.7277
896.8015
953.1017
962.0564
963.2710
986.3670
992.6730
993.8987
1002.4062
1016.6832
1057.4365
1069.2209
1126.0239
1145.2248
1152.8280
1205.5986
1209.8352
1267.8596
1282.0936
1295.0975
1308.3154
1323.4702
1356.9597
1362.1443
1378.4732
1379.5693
1394.5945
1423.3102
1451.8104
1473.2692
1573.2732
1589.3784
1612.6005
1649.4374
1656.1234
1680.9405
3022.4702
3085.7053
3092.5610
3108.8325
3148.9171
3156.5052
3172.0935
3176.6831
3200.7848
3516.5842
3519.3613
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6657
-0.3350
0.0200
0.7455
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.2006
-126.8758
-121.9050
-3.8454
0.9234
5.7540
Report data
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