GENERAL INFO

Title: 000008472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8680
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: -686.114314801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0260 0.0303 -2.1340 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9769 -43.0366 -51.3304 0.0439 -0.1281 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -686.114303090 Eh
Zero-point correction 0.123136 Eh
Thermal correction to Energy 0.134270 Eh
Thermal correction to Enthalpy 0.135214 Eh
Thermal correction to Gibbs Free Energy 0.084492 Eh
Sum of electronic and zero-point Energies -685.991167 Eh
Sum of electronic and thermal Energies -685.980033 Eh
Sum of electronic and thermal Enthalpies -685.979089 Eh
Sum of electronic and thermal Free Energies -686.029811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 0.0047 2.1344 2.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9539 -43.0591 -51.8823 0.0101 -0.0071 -0.0192

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