GENERAL INFO

Title: /COOEt/triplet IM7_COOEt_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216984
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: -2989.15624444 Eh

Spin

S^2

S**2 before annihilation = 2.1453

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4567 -4.2475 -3.1502 11.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3612 -211.3188 -211.0397 -1.6060 2.1684 10.1749

JOB |

Energies

Energy Value Units
SCF Done: -2989.15624444 Eh
Zero-point correction 0.558580 Eh
Thermal correction to Energy 0.597361 Eh
Thermal correction to Enthalpy 0.598305 Eh
Thermal correction to Gibbs Free Energy 0.486242 Eh
Sum of electronic and zero-point Energies -2988.597665 Eh
Sum of electronic and thermal Energies -2988.558884 Eh
Sum of electronic and thermal Enthalpies -2988.557939 Eh
Sum of electronic and thermal Free Energies -2988.670003 Eh

Spin

S^2

S**2 before annihilation = 2.1453

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4567 -4.2475 -3.1502 11.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3612 -211.3188 -211.0397 -1.6060 2.1684 10.1749

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