GENERAL INFO

Title: 000069431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41943
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: -303.900324740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6112 -1.0011 0.0622 1.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8775 -31.1320 -24.3771 -0.4729 3.0033 -0.2338

JOB |

Energies

Energy Value Units
SCF Done: -303.900319488 Eh
Zero-point correction 0.062878 Eh
Thermal correction to Energy 0.068532 Eh
Thermal correction to Enthalpy 0.069477 Eh
Thermal correction to Gibbs Free Energy 0.034197 Eh
Sum of electronic and zero-point Energies -303.837441 Eh
Sum of electronic and thermal Energies -303.831787 Eh
Sum of electronic and thermal Enthalpies -303.830843 Eh
Sum of electronic and thermal Free Energies -303.866123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4889 -1.0673 -0.0410 1.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0052 -30.9615 -24.4385 -0.1122 2.6568 -1.3987

Report data Creative Commons License
This HTML file Creative Commons License