GENERAL INFO

Title: 000000767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -264.693505753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2694 0.0000 0.0005 0.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7641 -13.0612 -22.5392 0.0038 -0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -264.693505753 Eh
Zero-point correction 0.036810 Eh
Thermal correction to Energy 0.040697 Eh
Thermal correction to Enthalpy 0.041641 Eh
Thermal correction to Gibbs Free Energy 0.010745 Eh
Sum of electronic and zero-point Energies -264.656695 Eh
Sum of electronic and thermal Energies -264.652809 Eh
Sum of electronic and thermal Enthalpies -264.651865 Eh
Sum of electronic and thermal Free Energies -264.682760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2694 0.0005 0.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0612 -30.7529 -22.5392 0.0000 0.0000 -0.0009

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