GENERAL INFO

Title: 000097258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 2 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: -726.324085704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8088 -1.7078 1.4215 3.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0404 -59.3043 -66.9392 4.9694 -5.2136 6.4982

JOB |

Energies

Energy Value Units
SCF Done: -726.324120593 Eh
Zero-point correction 0.160094 Eh
Thermal correction to Energy 0.171064 Eh
Thermal correction to Enthalpy 0.172008 Eh
Thermal correction to Gibbs Free Energy 0.123026 Eh
Sum of electronic and zero-point Energies -726.164027 Eh
Sum of electronic and thermal Energies -726.153057 Eh
Sum of electronic and thermal Enthalpies -726.152113 Eh
Sum of electronic and thermal Free Energies -726.201094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6724 -1.5228 -1.8350 3.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6916 -57.7276 -69.4198 -3.7677 -5.0831 -5.0715

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