GENERAL INFO
Title:
000058538
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35317
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 15 Br 2 N 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:
-694.490218903
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4751
-2.7912
-2.1199
4.9357
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.0619
-123.0316
-124.7762
-0.0790
-5.1346
-1.3111
JOB
|
Energies
Energy
Value
Units
SCF Done:
-694.490167865
Eh
Zero-point correction
0.259452
Eh
Thermal correction to Energy
0.276713
Eh
Thermal correction to Enthalpy
0.277658
Eh
Thermal correction to Gibbs Free Energy
0.212069
Eh
Sum of electronic and zero-point Energies
-694.230715
Eh
Sum of electronic and thermal Energies
-694.213454
Eh
Sum of electronic and thermal Enthalpies
-694.212510
Eh
Sum of electronic and thermal Free Energies
-694.278099
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.1041
47.3053
50.9075
75.9916
99.0449
105.3161
126.9459
140.8383
149.5093
163.4401
206.1832
228.0412
246.5233
294.2530
306.2381
313.8258
339.3298
374.4726
381.1425
449.8678
471.5068
511.0402
517.4093
540.2833
587.8493
599.9158
632.3296
643.4154
702.9543
724.6822
737.4255
782.7139
822.8629
831.2020
836.5227
859.2777
876.9391
896.1622
903.9344
918.2328
941.1077
986.5170
1027.2379
1036.7821
1069.3928
1085.5691
1090.7150
1102.1609
1142.5803
1157.5656
1173.2250
1174.0153
1191.5317
1209.1015
1230.3236
1247.7389
1254.1926
1271.9334
1276.6357
1308.9304
1328.6493
1334.1469
1345.2822
1349.1791
1363.3158
1393.4174
1412.5797
1419.5281
1453.7104
1465.1152
1472.2632
1476.5310
1478.2155
1496.6470
1514.8324
1564.7262
1571.1686
1629.2519
2964.7754
2967.3583
2969.5278
2977.1723
2986.2684
2999.2139
3015.3671
3026.0153
3034.5707
3042.5629
3052.7786
3057.8201
3183.2635
3478.3708
3558.6587
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9761
-1.7537
-2.3403
4.9358
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.4627
-119.7671
-126.1890
-1.3622
-5.1402
0.2727
Report data
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