GENERAL INFO

Title: 000179839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 O 6 P 1
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: -871.054065356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1045 -1.2903 -0.2108 1.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5845 -60.3018 -62.1522 6.0208 0.5459 1.4898

JOB |

Energies

Energy Value Units
SCF Done: -871.054048396 Eh
Zero-point correction 0.084886 Eh
Thermal correction to Energy 0.096235 Eh
Thermal correction to Enthalpy 0.097179 Eh
Thermal correction to Gibbs Free Energy 0.046107 Eh
Sum of electronic and zero-point Energies -870.969163 Eh
Sum of electronic and thermal Energies -870.957813 Eh
Sum of electronic and thermal Enthalpies -870.956869 Eh
Sum of electronic and thermal Free Energies -871.007942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1139 1.1328 -0.6512 1.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7961 -59.8791 -62.6485 -4.8821 4.1476 -0.6112

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