GENERAL INFO

Title: /COOEt/triplet IM8_COOEt_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216987
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: -2989.19804372 Eh

Spin

S^2

S**2 before annihilation = 2.1537

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4955 -3.4274 -6.8936 7.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5316 -214.7199 -229.7889 -6.3874 -16.6801 7.6328

JOB |

Energies

Energy Value Units
SCF Done: -2989.19804372 Eh
Zero-point correction 0.560331 Eh
Thermal correction to Energy 0.598713 Eh
Thermal correction to Enthalpy 0.599657 Eh
Thermal correction to Gibbs Free Energy 0.488151 Eh
Sum of electronic and zero-point Energies -2988.637713 Eh
Sum of electronic and thermal Energies -2988.599331 Eh
Sum of electronic and thermal Enthalpies -2988.598387 Eh
Sum of electronic and thermal Free Energies -2988.709892 Eh

Spin

S^2

S**2 before annihilation = 2.1537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4955 -3.4274 -6.8936 7.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5316 -214.7199 -229.7889 -6.3874 -16.6801 7.6328

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