GENERAL INFO

Title: 000078967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51745
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: -303.818051643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3248 0.0013 0.0025 1.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7884 -22.2530 -28.3728 -0.0121 0.0025 -0.7930

JOB |

Energies

Energy Value Units
SCF Done: -303.818035923 Eh
Zero-point correction 0.064199 Eh
Thermal correction to Energy 0.068814 Eh
Thermal correction to Enthalpy 0.069758 Eh
Thermal correction to Gibbs Free Energy 0.036650 Eh
Sum of electronic and zero-point Energies -303.753837 Eh
Sum of electronic and thermal Energies -303.749222 Eh
Sum of electronic and thermal Enthalpies -303.748278 Eh
Sum of electronic and thermal Free Energies -303.781385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.3249 0.0025 1.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2951 -35.8796 -28.3304 0.0036 0.9406 0.0015

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