GENERAL INFO

Title: /Me/singlet IM9_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216977
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H24CoNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -2324.42271724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9897 0.0745 3.9308 5.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6983 -132.8409 -140.9679 -6.0780 -1.1192 0.8337

JOB |

Energies

Energy Value Units
SCF Done: -2324.42271724 Eh
Zero-point correction 0.388216 Eh
Thermal correction to Energy 0.413361 Eh
Thermal correction to Enthalpy 0.414306 Eh
Thermal correction to Gibbs Free Energy 0.333968 Eh
Sum of electronic and zero-point Energies -2324.034501 Eh
Sum of electronic and thermal Energies -2324.009356 Eh
Sum of electronic and thermal Enthalpies -2324.008412 Eh
Sum of electronic and thermal Free Energies -2324.088750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9897 0.0745 3.9308 5.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6984 -132.8409 -140.9679 -6.0780 -1.1193 0.8337

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