GENERAL INFO

Title: 000077872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 4 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: -838.564319845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7977 -0.5045 2.6270 3.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9225 -68.1251 -72.5014 5.8609 1.4683 -5.6870

JOB |

Energies

Energy Value Units
SCF Done: -838.564275493 Eh
Zero-point correction 0.160552 Eh
Thermal correction to Energy 0.174461 Eh
Thermal correction to Enthalpy 0.175405 Eh
Thermal correction to Gibbs Free Energy 0.118595 Eh
Sum of electronic and zero-point Energies -838.403723 Eh
Sum of electronic and thermal Energies -838.389815 Eh
Sum of electronic and thermal Enthalpies -838.388871 Eh
Sum of electronic and thermal Free Energies -838.445681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6059 0.3246 2.7757 3.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5936 -66.0590 -72.9903 8.5274 2.1334 -4.8901

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