GENERAL INFO
Title:
tetraconazole_CONF881_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201552
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
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:
-2061.65370830
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370830
Eh
Zero-point correction
0.237263
Eh
Thermal correction to Energy
0.257962
Eh
Thermal correction to Enthalpy
0.258906
Eh
Thermal correction to Gibbs Free Energy
0.184483
Eh
Sum of electronic and zero-point Energies
-2061.416445
Eh
Sum of electronic and thermal Energies
-2061.395746
Eh
Sum of electronic and thermal Enthalpies
-2061.394802
Eh
Sum of electronic and thermal Free Energies
-2061.469225
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.2470
28.2211
31.0569
51.7809
58.1517
64.3922
79.9754
86.8876
104.6057
153.5979
162.4978
169.9547
181.4484
185.3006
223.1722
233.6293
252.3592
280.3466
322.0146
351.2123
367.0186
389.2960
402.1286
415.6866
443.1150
453.6323
485.6179
531.8558
561.4181
572.3378
581.6976
596.7205
657.1580
662.5684
688.6273
698.3468
726.7612
748.4633
785.8149
825.1763
838.4242
844.7993
862.0227
885.8775
895.6057
902.7429
966.9409
972.1786
980.1032
1022.7973
1035.7397
1056.6055
1068.7763
1083.0236
1087.7518
1106.2664
1123.7752
1130.1547
1167.8381
1176.2020
1185.2149
1205.5724
1229.5748
1242.6103
1270.5824
1273.8380
1292.5738
1308.6691
1312.8719
1328.0123
1359.0630
1366.7058
1372.4063
1382.6629
1399.0372
1414.2055
1439.1416
1445.3244
1467.7684
1502.8020
1507.6928
1529.8303
1538.8667
1593.5529
1627.7790
3064.5353
3069.3707
3085.4551
3113.1124
3126.5203
3135.7555
3188.9762
3209.3546
3214.6669
3244.5521
3248.9849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370830
Eh
Energy
Value
Units
HF
-2061.6537083
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65370830
Eh
Energy
Value
Units
HF
-2061.6537083
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74033571
Eh
Energy
Value
Units
HF
-2061.7403357
Eh
Report data
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