GENERAL INFO

Title: 000078456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 5 P 2
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: -1175.71359586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3009 0.0017 0.0039 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3728 -68.8674 -68.8783 0.0012 0.0023 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1175.71360388 Eh
Zero-point correction 0.101417 Eh
Thermal correction to Energy 0.111344 Eh
Thermal correction to Enthalpy 0.112288 Eh
Thermal correction to Gibbs Free Energy 0.066472 Eh
Sum of electronic and zero-point Energies -1175.612187 Eh
Sum of electronic and thermal Energies -1175.602260 Eh
Sum of electronic and thermal Enthalpies -1175.601316 Eh
Sum of electronic and thermal Free Energies -1175.647132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3009 -0.0009 0.0040 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4852 -68.8682 -68.8768 -0.0019 -0.0066 -0.0034

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