GENERAL INFO
Title:
000058642
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38216
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 12 I 3 N 1 O 5
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:
-928.488323814
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2437
1.9373
-2.0407
2.8243
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.2398
-159.2086
-169.9958
9.1540
11.2552
-0.5969
JOB
|
Energies
Energy
Value
Units
SCF Done:
-928.488321008
Eh
Zero-point correction
0.223632
Eh
Thermal correction to Energy
0.247852
Eh
Thermal correction to Enthalpy
0.248796
Eh
Thermal correction to Gibbs Free Energy
0.160555
Eh
Sum of electronic and zero-point Energies
-928.264689
Eh
Sum of electronic and thermal Energies
-928.240469
Eh
Sum of electronic and thermal Enthalpies
-928.239525
Eh
Sum of electronic and thermal Free Energies
-928.327766
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9123
13.4777
27.6908
31.6952
32.5697
49.0939
55.4497
61.3323
72.1394
80.7521
84.0844
86.8189
97.1642
112.0665
130.6042
144.2511
154.4936
164.0474
210.1711
221.0265
230.4477
272.0451
300.1315
318.0621
346.8882
361.2831
411.3168
423.2340
497.0819
505.8945
512.5387
513.6575
552.5614
554.9557
582.0004
587.6577
625.6020
628.2409
649.2884
697.5503
724.2618
784.4980
836.7447
845.5562
869.0544
874.8972
924.4810
972.4773
995.2728
1000.1523
1015.6578
1017.3772
1033.7342
1037.1710
1045.4243
1089.2855
1119.5793
1191.0090
1200.9483
1203.5477
1217.5721
1235.8354
1251.0451
1254.4511
1315.8307
1325.2043
1349.6670
1379.7828
1381.5812
1404.2193
1410.9502
1437.2054
1444.5759
1449.7982
1457.6216
1466.6844
1469.0769
1514.9194
1544.6271
1644.0234
1698.4495
2927.8350
2939.2790
2972.1940
2989.1862
2992.1400
3002.3283
3064.0145
3080.3978
3126.0596
3184.0262
3519.1359
3523.9190
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2743
2.1014
-1.8653
2.8232
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.6741
-158.2363
-172.0723
8.1032
7.8493
-0.9072
Report data
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