GENERAL INFO

Title: 000012958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -686.116090236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4643 -3.6074 2.1732 4.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7398 -55.0024 -46.7363 2.8267 2.6759 6.4104

JOB |

Energies

Energy Value Units
SCF Done: -686.116108947 Eh
Zero-point correction 0.123887 Eh
Thermal correction to Energy 0.134348 Eh
Thermal correction to Enthalpy 0.135293 Eh
Thermal correction to Gibbs Free Energy 0.088020 Eh
Sum of electronic and zero-point Energies -685.992222 Eh
Sum of electronic and thermal Energies -685.981761 Eh
Sum of electronic and thermal Enthalpies -685.980816 Eh
Sum of electronic and thermal Free Energies -686.028089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3565 -2.0317 3.7300 4.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0337 -46.8888 -57.0992 3.2564 1.2435 5.5671

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