GENERAL INFO

Title: 000136699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -189.535353100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5174 0.0833 0.0000 1.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2613 -13.0449 -17.1899 -2.8957 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -189.535352166 Eh
Zero-point correction 0.032066 Eh
Thermal correction to Energy 0.035297 Eh
Thermal correction to Enthalpy 0.036241 Eh
Thermal correction to Gibbs Free Energy 0.007871 Eh
Sum of electronic and zero-point Energies -189.503287 Eh
Sum of electronic and thermal Energies -189.500056 Eh
Sum of electronic and thermal Enthalpies -189.499111 Eh
Sum of electronic and thermal Free Energies -189.527481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5196 0.0093 0.0000 1.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0256 -13.4313 -17.1899 -3.4105 -0.0004 0.0003

Report data Creative Commons License
This HTML file Creative Commons License