GENERAL INFO
Title:
/vacuum/complexes pme3conh35
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/16379
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 3 H 24 Co 1 N 5 P 1
Calculation type:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
3 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-888.894814901
Eh
Zero-point correction
0.317952
Eh
Thermal correction to Energy
0.337640
Eh
Thermal correction to Enthalpy
0.338585
Eh
Thermal correction to Gibbs Free Energy
0.272415
Eh
Sum of electronic and zero-point Energies
-888.576863
Eh
Sum of electronic and thermal Energies
-888.557175
Eh
Sum of electronic and thermal Enthalpies
-888.556230
Eh
Sum of electronic and thermal Free Energies
-888.622400
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.7387
63.6021
88.1395
97.9265
138.3082
145.8373
157.5901
169.3189
183.4681
189.7057
198.2879
210.0891
218.0307
229.5048
231.4106
241.6188
244.8392
258.4567
269.7947
279.7688
287.5867
289.1797
292.0368
323.2027
346.8501
358.8804
411.5552
412.6122
619.8174
645.5428
654.5901
666.3558
672.3976
730.6241
731.4814
740.8681
755.2983
762.2831
784.6430
795.5952
798.6650
810.9013
813.1598
862.8949
865.3543
973.7581
976.8579
979.7836
1354.0804
1357.4876
1383.8695
1435.2859
1442.7756
1453.8440
1457.5329
1459.6909
1464.2967
1465.6039
1481.6234
1481.6558
1489.8404
1502.1140
1696.0483
1701.4376
1708.3129
1714.0036
1715.8635
1724.0282
1727.5309
1736.9959
1739.4725
1746.7041
3046.4645
3052.2261
3054.9039
3122.5513
3128.4173
3130.6673
3145.0297
3149.9073
3152.6026
3415.5179
3416.2048
3416.5256
3418.5120
3422.1809
3496.2100
3497.8335
3499.2043
3500.7658
3502.0399
3506.1970
3508.1842
3511.5667
3512.5975
3517.0466
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5284
0.0173
0.0048
5.5284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-10.2030
-34.6140
-34.8574
0.1208
-0.0132
0.0277
Report data
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