GENERAL INFO

Title: 000087563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -1044.67752178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0579 -0.0822 1.2807 1.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8249 -123.9651 -125.9697 -4.0341 0.2355 0.8189

JOB |

Energies

Energy Value Units
SCF Done: -1044.67750240 Eh
Zero-point correction 0.442691 Eh
Thermal correction to Energy 0.465953 Eh
Thermal correction to Enthalpy 0.466897 Eh
Thermal correction to Gibbs Free Energy 0.383720 Eh
Sum of electronic and zero-point Energies -1044.234812 Eh
Sum of electronic and thermal Energies -1044.211550 Eh
Sum of electronic and thermal Enthalpies -1044.210605 Eh
Sum of electronic and thermal Free Energies -1044.293783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0504 -0.0794 1.2812 1.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2461 -123.5696 -125.8898 -3.8513 0.1936 0.9555

Report data Creative Commons License
This HTML file Creative Commons License