GENERAL INFO

Title: /Me/singlet IM5_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216969
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: -2761.65490092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4648 5.7888 -3.1391 11.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6686 -187.5751 -177.5166 -17.6359 5.5756 -8.9173

JOB |

Energies

Energy Value Units
SCF Done: -2761.65490092 Eh
Zero-point correction 0.517798 Eh
Thermal correction to Energy 0.551329 Eh
Thermal correction to Enthalpy 0.552273 Eh
Thermal correction to Gibbs Free Energy 0.454671 Eh
Sum of electronic and zero-point Energies -2761.137103 Eh
Sum of electronic and thermal Energies -2761.103572 Eh
Sum of electronic and thermal Enthalpies -2761.102628 Eh
Sum of electronic and thermal Free Energies -2761.200230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4648 5.7888 -3.1391 11.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6686 -187.5751 -177.5166 -17.6359 5.5756 -8.9173

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