GENERAL INFO

Title: /COOEt/singlet IM9_COOEt_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216989
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C21H26CoNO4
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: -2551.90746046 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0392 -2.3275 1.7360 6.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3575 -155.6215 -164.6544 4.8958 12.1276 -4.6956

JOB |

Energies

Energy Value Units
SCF Done: -2551.90746046 Eh
Zero-point correction 0.432522 Eh
Thermal correction to Energy 0.461657 Eh
Thermal correction to Enthalpy 0.462601 Eh
Thermal correction to Gibbs Free Energy 0.372343 Eh
Sum of electronic and zero-point Energies -2551.474939 Eh
Sum of electronic and thermal Energies -2551.445803 Eh
Sum of electronic and thermal Enthalpies -2551.444859 Eh
Sum of electronic and thermal Free Energies -2551.535117 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0392 -2.3275 1.7360 6.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3575 -155.6215 -164.6544 4.8958 12.1276 -4.6956

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