GENERAL INFO

Title: /COOEt/triplet IM10_COOEt_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216983
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C27H33CoN2O6
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -2989.25507653 Eh

Spin

S^2

S**2 before annihilation = 2.1800

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9674 -1.5265 -0.1883 10.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0105 -201.3548 -225.8436 -9.1693 17.3045 2.2859

JOB |

Energies

Energy Value Units
SCF Done: -2989.25507653 Eh
Zero-point correction 0.561518 Eh
Thermal correction to Energy 0.599975 Eh
Thermal correction to Enthalpy 0.600919 Eh
Thermal correction to Gibbs Free Energy 0.488720 Eh
Sum of electronic and zero-point Energies -2988.693558 Eh
Sum of electronic and thermal Energies -2988.655101 Eh
Sum of electronic and thermal Enthalpies -2988.654157 Eh
Sum of electronic and thermal Free Energies -2988.766357 Eh

Spin

S^2

S**2 before annihilation = 2.1800

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9674 -1.5265 -0.1883 10.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0105 -201.3548 -225.8436 -9.1693 17.3045 2.2859

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