GENERAL INFO

Title: 000078579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -303.934115078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7681 -0.2431 -0.0003 0.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0046 -36.7109 -28.4572 0.0031 -0.0008 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -303.934115392 Eh
Zero-point correction 0.064258 Eh
Thermal correction to Energy 0.069862 Eh
Thermal correction to Enthalpy 0.070806 Eh
Thermal correction to Gibbs Free Energy 0.035333 Eh
Sum of electronic and zero-point Energies -303.869857 Eh
Sum of electronic and thermal Energies -303.864254 Eh
Sum of electronic and thermal Enthalpies -303.863309 Eh
Sum of electronic and thermal Free Energies -303.898782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7770 0.2132 0.0003 0.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0797 -36.6815 -28.4572 0.7251 0.0008 -0.0006

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