GENERAL INFO

Title: /COOEt/singlet IM7_COOEt_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216991
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 1

JOB |

Energies

Energy Value Units
SCF Done: -2989.15253706 Eh

Spin

S^2

S**2 before annihilation = 0.9190

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4536 -6.2108 -4.7306 15.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3232 -199.4934 -223.6027 -3.8167 -3.2679 8.0491

JOB |

Energies

Energy Value Units
SCF Done: -2989.15253706 Eh
Zero-point correction 0.559077 Eh
Thermal correction to Energy 0.597639 Eh
Thermal correction to Enthalpy 0.598583 Eh
Thermal correction to Gibbs Free Energy 0.488300 Eh
Sum of electronic and zero-point Energies -2988.593460 Eh
Sum of electronic and thermal Energies -2988.554898 Eh
Sum of electronic and thermal Enthalpies -2988.553954 Eh
Sum of electronic and thermal Free Energies -2988.664237 Eh

Spin

S^2

S**2 before annihilation = 0.9190

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4536 -6.2108 -4.7306 15.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3232 -199.4934 -223.6027 -3.8167 -3.2679 8.0491

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