GENERAL INFO

Title: 000067858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 F 1 O 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: -797.532631237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4031 4.0977 -0.0212 5.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4167 -110.1232 -109.9613 0.1380 -0.1952 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -797.532630935 Eh
Zero-point correction 0.351653 Eh
Thermal correction to Energy 0.371443 Eh
Thermal correction to Enthalpy 0.372387 Eh
Thermal correction to Gibbs Free Energy 0.299317 Eh
Sum of electronic and zero-point Energies -797.180978 Eh
Sum of electronic and thermal Energies -797.161188 Eh
Sum of electronic and thermal Enthalpies -797.160244 Eh
Sum of electronic and thermal Free Energies -797.233314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4013 4.0992 0.0170 5.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8011 -110.1510 -109.9613 1.6934 -0.1857 -0.0172

Report data Creative Commons License
This HTML file Creative Commons License