GENERAL INFO

Title: 000006585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3525
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: -303.863404588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7100 0.2155 -0.4718 2.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2897 -32.4283 -30.0566 -4.6050 -1.6656 -2.5020

JOB |

Energies

Energy Value Units
SCF Done: -303.863407255 Eh
Zero-point correction 0.062018 Eh
Thermal correction to Energy 0.067759 Eh
Thermal correction to Enthalpy 0.068703 Eh
Thermal correction to Gibbs Free Energy 0.033125 Eh
Sum of electronic and zero-point Energies -303.801390 Eh
Sum of electronic and thermal Energies -303.795648 Eh
Sum of electronic and thermal Enthalpies -303.794704 Eh
Sum of electronic and thermal Free Energies -303.830283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7502 -0.2237 0.0010 2.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5238 -33.1683 -28.6346 -4.9003 -0.0009 0.0011

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