GENERAL INFO

Title: 000142439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76382
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: -807.976403586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2529 0.7451 -1.2860 1.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5535 -89.5590 -84.9325 -0.1231 -1.2281 2.8768

JOB |

Energies

Energy Value Units
SCF Done: -807.976301415 Eh
Zero-point correction 0.255767 Eh
Thermal correction to Energy 0.269173 Eh
Thermal correction to Enthalpy 0.270117 Eh
Thermal correction to Gibbs Free Energy 0.214937 Eh
Sum of electronic and zero-point Energies -807.720535 Eh
Sum of electronic and thermal Energies -807.707129 Eh
Sum of electronic and thermal Enthalpies -807.706185 Eh
Sum of electronic and thermal Free Energies -807.761364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2029 0.5037 1.4063 1.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6940 -88.3842 -85.8984 0.1257 -1.1864 -3.4608

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