GENERAL INFO

Title: 000167532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -684.899882794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3564 -0.0001 -2.8542 6.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2743 -51.9932 -46.9156 0.0000 -3.5317 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -684.899886947 Eh
Zero-point correction 0.103733 Eh
Thermal correction to Energy 0.110937 Eh
Thermal correction to Enthalpy 0.111881 Eh
Thermal correction to Gibbs Free Energy 0.072242 Eh
Sum of electronic and zero-point Energies -684.796154 Eh
Sum of electronic and thermal Energies -684.788950 Eh
Sum of electronic and thermal Enthalpies -684.788006 Eh
Sum of electronic and thermal Free Energies -684.827645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2758 0.0000 3.0272 6.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3871 -51.9932 -47.5240 -0.0001 3.7720 -0.0001

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