GENERAL INFO

Title: /Me/singlet AcOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216980
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -228.675849164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6595 -2.2915 0.0005 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8194 -28.4485 -22.5495 2.6518 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -228.675849164 Eh
Zero-point correction 0.061782 Eh
Thermal correction to Energy 0.066328 Eh
Thermal correction to Enthalpy 0.067273 Eh
Thermal correction to Gibbs Free Energy 0.034612 Eh
Sum of electronic and zero-point Energies -228.614067 Eh
Sum of electronic and thermal Energies -228.609521 Eh
Sum of electronic and thermal Enthalpies -228.608577 Eh
Sum of electronic and thermal Free Energies -228.641237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6595 -2.2915 0.0005 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8194 -28.4485 -22.5495 2.6518 0.0003 -0.0003

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