GENERAL INFO

Title: 000085471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -692.534459194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2698 -0.1474 0.9771 1.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9225 -70.0487 -70.8225 0.7462 0.0105 -0.4317

JOB |

Energies

Energy Value Units
SCF Done: -692.534462638 Eh
Zero-point correction 0.209523 Eh
Thermal correction to Energy 0.223067 Eh
Thermal correction to Enthalpy 0.224011 Eh
Thermal correction to Gibbs Free Energy 0.167347 Eh
Sum of electronic and zero-point Energies -692.324939 Eh
Sum of electronic and thermal Energies -692.311396 Eh
Sum of electronic and thermal Enthalpies -692.310452 Eh
Sum of electronic and thermal Free Energies -692.367115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2682 -0.1022 0.9833 1.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8681 -70.1365 -70.6943 0.7340 -0.0505 -0.4630

Report data Creative Commons License
This HTML file Creative Commons License