GENERAL INFO

Title: /Me/singlet IM2_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216976
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C21H28CoNO4
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: -2553.06535222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2542 -4.4631 -6.6166 8.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8077 -151.6434 -159.1852 11.0289 11.9233 -8.3201

JOB |

Energies

Energy Value Units
SCF Done: -2553.06535222 Eh
Zero-point correction 0.451665 Eh
Thermal correction to Energy 0.482875 Eh
Thermal correction to Enthalpy 0.483819 Eh
Thermal correction to Gibbs Free Energy 0.388004 Eh
Sum of electronic and zero-point Energies -2552.613687 Eh
Sum of electronic and thermal Energies -2552.582477 Eh
Sum of electronic and thermal Enthalpies -2552.581533 Eh
Sum of electronic and thermal Free Energies -2552.677348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2542 -4.4631 -6.6166 8.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8077 -151.6435 -159.1853 11.0289 11.9233 -8.3201

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