GENERAL INFO

Title: 000070256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 O 1 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: -611.923010700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3360 -0.0034 -3.6345 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7252 -45.2056 -54.6907 -0.0079 -8.2691 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -611.923015160 Eh
Zero-point correction 0.128361 Eh
Thermal correction to Energy 0.136403 Eh
Thermal correction to Enthalpy 0.137347 Eh
Thermal correction to Gibbs Free Energy 0.095801 Eh
Sum of electronic and zero-point Energies -611.794654 Eh
Sum of electronic and thermal Energies -611.786612 Eh
Sum of electronic and thermal Enthalpies -611.785668 Eh
Sum of electronic and thermal Free Energies -611.827214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2449 0.0005 3.7159 4.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1817 -45.2055 -55.1560 0.0011 7.6597 -0.0013

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