GENERAL INFO
Title:
000065721
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38346
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 13 I 3 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:
-833.537753313
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1431
3.5506
0.3222
4.1597
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.0173
-157.2399
-153.2606
-1.9192
6.3420
4.0762
JOB
|
Energies
Energy
Value
Units
SCF Done:
-833.537368706
Eh
Zero-point correction
0.233808
Eh
Thermal correction to Energy
0.255988
Eh
Thermal correction to Enthalpy
0.256933
Eh
Thermal correction to Gibbs Free Energy
0.175273
Eh
Sum of electronic and zero-point Energies
-833.303561
Eh
Sum of electronic and thermal Energies
-833.281380
Eh
Sum of electronic and thermal Enthalpies
-833.280436
Eh
Sum of electronic and thermal Free Energies
-833.362096
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-72.0808
15.5078
17.0262
18.9373
35.3378
46.2001
59.8135
66.4405
82.0360
86.9174
97.7180
103.3547
127.0067
147.2715
161.6543
185.5897
197.0258
221.0772
262.7045
268.0086
273.5822
297.2274
307.9412
363.0618
382.0785
439.0898
454.9539
467.5735
480.1981
489.9505
501.4397
513.2620
551.4590
578.1250
584.1287
620.2558
639.7414
676.2044
684.8163
729.2180
766.1858
772.3088
827.4564
853.1768
874.8474
883.5087
967.8237
999.8754
1009.1942
1033.3186
1039.6795
1062.5468
1082.3558
1107.6539
1114.1600
1153.7472
1164.2465
1209.9616
1250.7906
1252.7108
1267.3860
1279.3824
1289.6140
1328.3221
1340.2938
1362.5236
1370.5707
1395.8411
1434.6943
1435.5915
1441.7793
1446.6958
1449.6923
1467.7277
1481.2381
1519.5777
1562.7603
1599.5628
1627.3139
1664.6650
2966.8723
2992.6482
2996.2078
3015.4104
3043.5074
3051.4222
3081.3082
3084.2720
3118.5144
3179.1785
3510.4464
3511.8330
3653.5746
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5388
-1.7606
1.2805
4.1548
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.0575
-151.9535
-153.6566
-3.7343
-5.3680
0.8220
Report data
This HTML file