GENERAL INFO

Title: /Me/singlet IM3_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216971
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: -2553.05009825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6740 10.1161 -5.1454 13.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1861 -158.9871 -161.2686 -9.8699 0.0282 10.3631

JOB |

Energies

Energy Value Units
SCF Done: -2553.05009825 Eh
Zero-point correction 0.451123 Eh
Thermal correction to Energy 0.481923 Eh
Thermal correction to Enthalpy 0.482867 Eh
Thermal correction to Gibbs Free Energy 0.389882 Eh
Sum of electronic and zero-point Energies -2552.598976 Eh
Sum of electronic and thermal Energies -2552.568176 Eh
Sum of electronic and thermal Enthalpies -2552.567231 Eh
Sum of electronic and thermal Free Energies -2552.660216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6740 10.1161 -5.1454 13.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1861 -158.9871 -161.2686 -9.8699 0.0282 10.3631

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