GENERAL INFO

Title: 000027849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 O 2 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: -610.963813728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1621 2.9121 0.7306 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6678 -45.5463 -45.8005 7.9510 4.9836 -3.7581

JOB |

Energies

Energy Value Units
SCF Done: -610.963766818 Eh
Zero-point correction 0.118700 Eh
Thermal correction to Energy 0.127487 Eh
Thermal correction to Enthalpy 0.128431 Eh
Thermal correction to Gibbs Free Energy 0.084105 Eh
Sum of electronic and zero-point Energies -610.845067 Eh
Sum of electronic and thermal Energies -610.836280 Eh
Sum of electronic and thermal Enthalpies -610.835336 Eh
Sum of electronic and thermal Free Energies -610.879662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6640 -2.6218 1.7458 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4548 -50.8922 -44.0730 -8.0620 2.0973 2.7544

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