GENERAL INFO

Title: 000237875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H7O4P
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: -722.000068953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4774 -0.8893 2.0671 2.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9269 -50.3864 -50.7941 2.0421 -2.1919 0.1155

JOB |

Energies

Energy Value Units
SCF Done: -722.000060738 Eh
Zero-point correction 0.100427 Eh
Thermal correction to Energy 0.110029 Eh
Thermal correction to Enthalpy 0.110973 Eh
Thermal correction to Gibbs Free Energy 0.065016 Eh
Sum of electronic and zero-point Energies -721.899634 Eh
Sum of electronic and thermal Energies -721.890032 Eh
Sum of electronic and thermal Enthalpies -721.889087 Eh
Sum of electronic and thermal Free Energies -721.935045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8076 1.4856 -1.5598 2.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9372 -49.6896 -50.7469 -2.1002 1.2664 -0.0192

Report data Creative Commons License
This HTML file Creative Commons License