GENERAL INFO
Title:
/L3 1b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/17756
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fondevila, Adiran J. De Aguirre
Formula:
C13H12CuN4O5
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1294.21142329
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2956
0.8728
-2.1993
4.0571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.7711
-204.8444
-184.4546
-18.5001
-13.8042
-51.0272
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1294.21142329
Eh
Zero-point correction
0.251716
Eh
Thermal correction to Energy
0.272668
Eh
Thermal correction to Enthalpy
0.273612
Eh
Thermal correction to Gibbs Free Energy
0.202802
Eh
Sum of electronic and zero-point Energies
-1293.959707
Eh
Sum of electronic and thermal Energies
-1293.938756
Eh
Sum of electronic and thermal Enthalpies
-1293.937812
Eh
Sum of electronic and thermal Free Energies
-1294.008621
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.7255
55.5712
73.0712
83.6483
113.5619
120.2241
124.7744
128.9863
152.9688
165.5919
181.3090
211.8943
214.8301
228.5460
236.0960
248.1712
265.4420
276.0772
279.4346
305.1149
316.4332
356.0355
371.8972
375.6978
381.2648
398.6687
410.1619
418.0241
442.3710
466.4078
482.8051
514.1643
534.8087
537.9560
556.1770
589.5352
621.5047
645.5491
743.3434
751.2105
795.7162
814.4835
818.8022
820.6564
831.7612
862.9173
896.6909
950.8303
954.3684
966.8527
987.6528
1045.3524
1066.1975
1077.2012
1116.7985
1142.6675
1148.7860
1171.9209
1186.5164
1192.8225
1197.4993
1215.7052
1227.4302
1260.9413
1303.2460
1355.8712
1378.1300
1391.8877
1445.4164
1455.0228
1460.2704
1471.5163
1478.3001
1493.5957
1495.6823
1499.0947
1500.8256
1507.0546
1509.4376
1525.3012
1526.3948
1604.2252
1610.4851
1611.7366
1623.6509
1626.8254
1645.5715
3047.6620
3052.4093
3055.1737
3112.7960
3114.2176
3118.0353
3170.0474
3185.2552
3186.3523
3214.4150
3261.0392
3284.9652
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2956
0.8728
-2.1993
4.0571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.7711
-204.8444
-184.4546
-18.5001
-13.8042
-51.0272
Report data
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