GENERAL INFO

Title: 000010339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 O 3
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: -340.720463152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.0850 -0.0007 2.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7582 -44.1328 -31.2455 0.0000 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -340.720463152 Eh
Zero-point correction 0.044057 Eh
Thermal correction to Energy 0.049485 Eh
Thermal correction to Enthalpy 0.050429 Eh
Thermal correction to Gibbs Free Energy 0.014582 Eh
Sum of electronic and zero-point Energies -340.676406 Eh
Sum of electronic and thermal Energies -340.670978 Eh
Sum of electronic and thermal Enthalpies -340.670034 Eh
Sum of electronic and thermal Free Energies -340.705881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.0850 -0.0007 2.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7582 -44.1041 -31.2455 0.0000 0.0000 0.0008

Report data Creative Commons License
This HTML file Creative Commons License