GENERAL INFO
Title:
C6F5I_D_ES
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/3647
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Iglesias-Reguant, Alex
Formula:
C26H17BF6IN5O2
Calculation type:
Single point Structure
Method(s):
RMN15 TD-FC
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2342.36200798
Eh
Zero-point correction
0.401763
Eh
Thermal correction to Energy
0.437940
Eh
Thermal correction to Enthalpy
0.438884
Eh
Thermal correction to Gibbs Free Energy
0.325661
Eh
Sum of electronic and zero-point Energies
-2341.863936
Eh
Sum of electronic and thermal Energies
-2341.827760
Eh
Sum of electronic and thermal Enthalpies
-2341.826816
Eh
Sum of electronic and thermal Free Energies
-2341.940038
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.3441
7.3808
9.5036
20.6869
30.1387
33.6674
40.3338
53.5968
56.6155
63.2450
68.7144
85.6635
87.2287
103.5950
103.9419
110.4239
113.3407
131.3256
154.5720
164.1508
169.4013
175.3462
183.1669
189.9285
203.0239
213.3709
218.4540
219.7448
237.2274
259.5748
265.3728
267.6557
284.4583
302.0628
303.7266
339.8889
350.1495
351.7506
359.6619
369.5159
388.8532
394.3562
419.7605
421.9202
424.1786
433.9914
436.5436
455.3878
470.6452
481.8233
482.4316
496.9348
515.4444
528.5021
535.6771
570.8267
576.6893
597.9822
605.7734
608.0025
634.4800
644.6584
654.1311
668.7169
671.4478
686.7473
705.5242
716.6649
726.9501
742.2820
756.1043
762.3643
786.2727
795.5368
799.8424
805.2031
813.0057
814.8027
846.4877
859.3672
869.9760
874.0931
882.4587
890.9199
950.5012
964.3613
978.7380
985.4018
1000.6501
1002.6431
1003.2044
1003.6887
1023.2605
1027.9938
1032.1582
1047.3421
1061.2987
1067.2975
1072.3434
1078.0351
1099.5929
1102.6873
1105.5659
1120.2844
1125.7240
1134.4541
1138.5826
1148.0479
1163.9746
1173.0323
1176.4802
1197.3829
1204.1134
1209.9504
1270.8077
1287.4102
1289.5327
1304.6312
1315.2144
1331.0826
1333.0967
1334.4462
1365.6245
1392.9302
1398.9075
1409.5121
1419.6980
1431.2036
1443.3895
1444.3069
1445.7781
1456.2697
1458.7254
1463.8523
1470.2038
1486.3071
1494.2389
1504.6475
1526.7302
1546.3883
1552.9268
1553.4467
1566.1079
1574.2524
1577.6805
1583.3584
1639.8154
1664.1844
1666.7947
1694.3389
1698.8503
3070.2430
3074.0041
3142.1008
3144.2122
3199.6582
3203.4410
3211.3409
3221.3680
3232.1975
3255.0784
3257.6193
3259.0588
3260.4518
3262.0300
3267.3331
3268.1191
3269.1314
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.1031
-0.0386
-2.1514
10.3297
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-235.5636
-215.8449
-260.7895
30.2051
-13.8806
4.0987
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
Report data
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