GENERAL INFO

Title: 000069722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -842.649768190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6141 -3.4135 4.4099 5.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4041 -86.7805 -90.7235 4.7344 -6.3076 4.8079

JOB |

Energies

Energy Value Units
SCF Done: -842.649836073 Eh
Zero-point correction 0.208644 Eh
Thermal correction to Energy 0.221525 Eh
Thermal correction to Enthalpy 0.222469 Eh
Thermal correction to Gibbs Free Energy 0.168126 Eh
Sum of electronic and zero-point Energies -842.441193 Eh
Sum of electronic and thermal Energies -842.428311 Eh
Sum of electronic and thermal Enthalpies -842.427367 Eh
Sum of electronic and thermal Free Energies -842.481711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2404 -5.2255 1.6226 5.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2809 -93.5628 -84.4439 3.8833 -1.9053 2.9456

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