GENERAL INFO

Title: 000139642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -805.558099142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8733 0.1516 -0.9503 1.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1700 -82.1719 -82.1664 -0.7003 3.4729 -0.4024

JOB |

Energies

Energy Value Units
SCF Done: -805.558039532 Eh
Zero-point correction 0.208906 Eh
Thermal correction to Energy 0.221992 Eh
Thermal correction to Enthalpy 0.222936 Eh
Thermal correction to Gibbs Free Energy 0.167991 Eh
Sum of electronic and zero-point Energies -805.349134 Eh
Sum of electronic and thermal Energies -805.336048 Eh
Sum of electronic and thermal Enthalpies -805.335103 Eh
Sum of electronic and thermal Free Energies -805.390049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8814 -0.0196 0.9559 1.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0540 -82.2771 -81.8623 0.2292 -3.4071 -0.4079

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