GENERAL INFO

Title: /Me/singlet IM8_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216975
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H31CoN2O4
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

JOB |

Energies

Energy Value Units
SCF Done: -2761.72040061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9887 -9.3412 -2.8744 9.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9855 -184.6424 -194.0268 -8.1732 -3.4112 4.4024

JOB |

Energies

Energy Value Units
SCF Done: -2761.72040061 Eh
Zero-point correction 0.519015 Eh
Thermal correction to Energy 0.552012 Eh
Thermal correction to Enthalpy 0.552956 Eh
Thermal correction to Gibbs Free Energy 0.457050 Eh
Sum of electronic and zero-point Energies -2761.201386 Eh
Sum of electronic and thermal Energies -2761.168388 Eh
Sum of electronic and thermal Enthalpies -2761.167444 Eh
Sum of electronic and thermal Free Energies -2761.263351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9887 -9.3412 -2.8744 9.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9855 -184.6424 -194.0268 -8.1732 -3.4112 4.4024

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