GENERAL INFO

Title: /COOEt/singlet IM10_COOEt_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216997
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C27H33CoN2O6
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: -2989.25118067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9184 -1.0230 1.5463 10.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9157 -199.9324 -223.0433 -10.8249 15.2122 -0.9592

JOB |

Energies

Energy Value Units
SCF Done: -2989.25118067 Eh
Zero-point correction 0.563969 Eh
Thermal correction to Energy 0.601415 Eh
Thermal correction to Enthalpy 0.602360 Eh
Thermal correction to Gibbs Free Energy 0.493864 Eh
Sum of electronic and zero-point Energies -2988.687212 Eh
Sum of electronic and thermal Energies -2988.649765 Eh
Sum of electronic and thermal Enthalpies -2988.648821 Eh
Sum of electronic and thermal Free Energies -2988.757317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9184 -1.0230 1.5463 10.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9157 -199.9324 -223.0433 -10.8249 15.2122 -0.9592

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