GENERAL INFO

Title: 000076001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47575
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: -686.091391597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9505 0.5179 0.5229 2.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2729 -47.3881 -48.9008 7.1131 -2.6591 4.1384

JOB |

Energies

Energy Value Units
SCF Done: -686.091381073 Eh
Zero-point correction 0.125035 Eh
Thermal correction to Energy 0.134747 Eh
Thermal correction to Enthalpy 0.135691 Eh
Thermal correction to Gibbs Free Energy 0.089988 Eh
Sum of electronic and zero-point Energies -685.966346 Eh
Sum of electronic and thermal Energies -685.956635 Eh
Sum of electronic and thermal Enthalpies -685.955690 Eh
Sum of electronic and thermal Free Energies -686.001393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9096 0.6769 -0.4924 2.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1695 -48.3148 -49.2107 -8.0383 -2.4779 -4.3439

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