GENERAL INFO

Title: 000143772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -807.912069480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6443 -1.6482 -0.1025 8.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1077 -80.0176 -92.7297 2.7458 -0.4215 -1.7708

JOB |

Energies

Energy Value Units
SCF Done: -807.912060643 Eh
Zero-point correction 0.249306 Eh
Thermal correction to Energy 0.265027 Eh
Thermal correction to Enthalpy 0.265971 Eh
Thermal correction to Gibbs Free Energy 0.205016 Eh
Sum of electronic and zero-point Energies -807.662754 Eh
Sum of electronic and thermal Energies -807.647033 Eh
Sum of electronic and thermal Enthalpies -807.646089 Eh
Sum of electronic and thermal Free Energies -807.707045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6862 1.4099 -0.0932 8.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9613 -79.9313 -92.8713 -1.6878 1.3156 -0.8095

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