GENERAL INFO

Title: 000013818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 O 3 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: -607.646056366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8304 -1.0296 0.0003 1.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9731 -39.8967 -35.6548 -9.7895 -0.0003 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -607.646058339 Eh
Zero-point correction 0.068350 Eh
Thermal correction to Energy 0.075541 Eh
Thermal correction to Enthalpy 0.076486 Eh
Thermal correction to Gibbs Free Energy 0.037842 Eh
Sum of electronic and zero-point Energies -607.577709 Eh
Sum of electronic and thermal Energies -607.570517 Eh
Sum of electronic and thermal Enthalpies -607.569573 Eh
Sum of electronic and thermal Free Energies -607.608216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6087 -0.0001 -1.1743 1.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2697 -35.6548 -43.7022 0.0006 -8.2467 -0.0008

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