GENERAL INFO

Title: 000141535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -691.345702924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7824 -1.9506 -2.1282 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3184 -69.9165 -71.2612 -3.4156 -5.3936 0.6659

JOB |

Energies

Energy Value Units
SCF Done: -691.345691907 Eh
Zero-point correction 0.188257 Eh
Thermal correction to Energy 0.200282 Eh
Thermal correction to Enthalpy 0.201226 Eh
Thermal correction to Gibbs Free Energy 0.150183 Eh
Sum of electronic and zero-point Energies -691.157435 Eh
Sum of electronic and thermal Energies -691.145410 Eh
Sum of electronic and thermal Enthalpies -691.144465 Eh
Sum of electronic and thermal Free Energies -691.195509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8646 -2.6584 1.0644 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0738 -69.1527 -71.4394 4.6101 -3.0807 -0.1042

Report data Creative Commons License
This HTML file Creative Commons License