GENERAL INFO

Title: 000015778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -725.398911248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2046 -1.2055 0.8542 1.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1141 -60.4551 -56.1747 4.3795 0.7012 8.9644

JOB |

Energies

Energy Value Units
SCF Done: -725.398887476 Eh
Zero-point correction 0.151573 Eh
Thermal correction to Energy 0.163056 Eh
Thermal correction to Enthalpy 0.164000 Eh
Thermal correction to Gibbs Free Energy 0.114202 Eh
Sum of electronic and zero-point Energies -725.247314 Eh
Sum of electronic and thermal Energies -725.235831 Eh
Sum of electronic and thermal Enthalpies -725.234887 Eh
Sum of electronic and thermal Free Energies -725.284685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2616 0.5727 -1.3095 1.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0290 -51.3364 -65.4376 -4.4575 2.6347 3.5918

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