GENERAL INFO

Title: 000115298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93877
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: -686.130229371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4999 -2.9423 3.2038 4.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2032 -49.1270 -57.7020 2.6999 -0.7129 3.7763

JOB |

Energies

Energy Value Units
SCF Done: -686.130238869 Eh
Zero-point correction 0.124411 Eh
Thermal correction to Energy 0.134501 Eh
Thermal correction to Enthalpy 0.135445 Eh
Thermal correction to Gibbs Free Energy 0.089164 Eh
Sum of electronic and zero-point Energies -686.005828 Eh
Sum of electronic and thermal Energies -685.995738 Eh
Sum of electronic and thermal Enthalpies -685.994794 Eh
Sum of electronic and thermal Free Energies -686.041075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4137 2.8707 3.2801 4.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0694 -48.9248 -57.9337 2.5977 0.8404 -3.4760

Report data Creative Commons License
This HTML file Creative Commons License