GENERAL INFO

Title: 000015067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -762.252177247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6310 -0.0014 0.0009 4.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7277 -63.6296 -63.6291 -0.0022 0.0028 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -762.252101700 Eh
Zero-point correction 0.139377 Eh
Thermal correction to Energy 0.147414 Eh
Thermal correction to Enthalpy 0.148358 Eh
Thermal correction to Gibbs Free Energy 0.107206 Eh
Sum of electronic and zero-point Energies -762.112725 Eh
Sum of electronic and thermal Energies -762.104687 Eh
Sum of electronic and thermal Enthalpies -762.103743 Eh
Sum of electronic and thermal Free Energies -762.144896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6309 0.0019 -0.0005 4.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3954 -63.6298 -63.6305 -0.0041 -0.0004 0.0003

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