GENERAL INFO

Title: 000000757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1369
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: -303.931600012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5753 -0.7492 -0.2663 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7802 -31.3163 -28.7293 -0.4911 0.2522 -0.4205

JOB |

Energies

Energy Value Units
SCF Done: -303.931596760 Eh
Zero-point correction 0.063759 Eh
Thermal correction to Energy 0.069340 Eh
Thermal correction to Enthalpy 0.070284 Eh
Thermal correction to Gibbs Free Energy 0.034763 Eh
Sum of electronic and zero-point Energies -303.867838 Eh
Sum of electronic and thermal Energies -303.862257 Eh
Sum of electronic and thermal Enthalpies -303.861313 Eh
Sum of electronic and thermal Free Energies -303.896834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5857 -0.7599 0.0304 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5206 -31.4629 -28.6300 -0.3516 -0.0657 0.0089

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