GENERAL INFO

Title: AcO-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278955
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C2H3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -228.191567222 Eh
Zero-point correction 0.048863 Eh
Thermal correction to Energy 0.053290 Eh
Thermal correction to Enthalpy 0.054234 Eh
Thermal correction to Gibbs Free Energy 0.020244 Eh
Sum of electronic and zero-point Energies -228.142704 Eh
Sum of electronic and thermal Energies -228.138277 Eh
Sum of electronic and thermal Enthalpies -228.137333 Eh
Sum of electronic and thermal Free Energies -228.171324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8832 0.0000 -0.1282 4.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2990 -33.8146 -23.8848 0.0000 -0.2416 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -228.191567222 Eh
Zero-point correction 0.048863 Eh
Thermal correction to Energy 0.053290 Eh
Thermal correction to Enthalpy 0.054234 Eh
Thermal correction to Gibbs Free Energy 0.020244 Eh
Sum of electronic and zero-point Energies -228.142704 Eh
Sum of electronic and thermal Energies -228.138277 Eh
Sum of electronic and thermal Enthalpies -228.137333 Eh
Sum of electronic and thermal Free Energies -228.171324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8832 0.0000 -0.1282 4.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2990 -33.8146 -23.8848 0.0000 -0.2416 0.0000

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