GENERAL INFO

Title: 000009764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 F 1 O 2
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: -798.967457646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0414 -2.8303 -0.2441 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2014 -111.6493 -102.7365 -3.3567 1.6536 -1.2731

JOB |

Energies

Energy Value Units
SCF Done: -798.967333542 Eh
Zero-point correction 0.386810 Eh
Thermal correction to Energy 0.408282 Eh
Thermal correction to Enthalpy 0.409226 Eh
Thermal correction to Gibbs Free Energy 0.330738 Eh
Sum of electronic and zero-point Energies -798.580523 Eh
Sum of electronic and thermal Energies -798.559051 Eh
Sum of electronic and thermal Enthalpies -798.558107 Eh
Sum of electronic and thermal Free Energies -798.636596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0487 -2.8321 0.0624 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7503 -111.8811 -102.5364 -2.8987 1.8425 -0.2010

Report data Creative Commons License
This HTML file Creative Commons License