GENERAL INFO

Title: 000012222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 O 1
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: -190.398450657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9038 -1.5172 0.0009 3.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0677 -22.3565 -22.9877 3.8011 -0.0024 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -190.398449336 Eh
Zero-point correction 0.035871 Eh
Thermal correction to Energy 0.040199 Eh
Thermal correction to Enthalpy 0.041143 Eh
Thermal correction to Gibbs Free Energy 0.009837 Eh
Sum of electronic and zero-point Energies -190.362578 Eh
Sum of electronic and thermal Energies -190.358250 Eh
Sum of electronic and thermal Enthalpies -190.357306 Eh
Sum of electronic and thermal Free Energies -190.388613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8606 1.5972 0.0001 3.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4447 -22.5875 -22.9877 -3.6630 0.0002 0.0001

Report data Creative Commons License
This HTML file Creative Commons License