GENERAL INFO

Title: CoCpOAc_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248745
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C12H18CoO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1999.71577334 Eh

Spin

S^2

S**2 before annihilation = 0.2950

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3521 0.0117 -0.5675 2.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2582 -85.7309 -80.4785 0.1653 2.6883 -0.0931

JOB |

Energies

Energy Value Units
SCF Done: -1999.71577334 Eh
Zero-point correction 0.273738 Eh
Thermal correction to Energy 0.292595 Eh
Thermal correction to Enthalpy 0.293540 Eh
Thermal correction to Gibbs Free Energy 0.226518 Eh
Sum of electronic and zero-point Energies -1999.442035 Eh
Sum of electronic and thermal Energies -1999.423178 Eh
Sum of electronic and thermal Enthalpies -1999.422234 Eh
Sum of electronic and thermal Free Energies -1999.489255 Eh

Spin

S^2

S**2 before annihilation = 0.2950

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3521 0.0117 -0.5675 2.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2582 -85.7309 -80.4785 0.1653 2.6883 -0.0931

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