GENERAL INFO

Title: 000077717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -763.406184745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1338 -0.0007 -3.2279 6.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5037 -64.8519 -59.5498 0.0011 5.5664 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -763.406190030 Eh
Zero-point correction 0.158169 Eh
Thermal correction to Energy 0.168347 Eh
Thermal correction to Enthalpy 0.169292 Eh
Thermal correction to Gibbs Free Energy 0.123354 Eh
Sum of electronic and zero-point Energies -763.248021 Eh
Sum of electronic and thermal Energies -763.237843 Eh
Sum of electronic and thermal Enthalpies -763.236898 Eh
Sum of electronic and thermal Free Energies -763.282836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0513 0.0001 -3.3801 6.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3531 -64.8520 -60.1270 0.0000 -5.6724 0.0000

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