GENERAL INFO

Title: 000011518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -563.461739924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1658 0.0054 -1.8230 2.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7650 -73.9152 -65.4732 11.0584 7.3693 0.1606

JOB |

Energies

Energy Value Units
SCF Done: -563.461740576 Eh
Zero-point correction 0.219702 Eh
Thermal correction to Energy 0.232550 Eh
Thermal correction to Enthalpy 0.233494 Eh
Thermal correction to Gibbs Free Energy 0.178341 Eh
Sum of electronic and zero-point Energies -563.242039 Eh
Sum of electronic and thermal Energies -563.229190 Eh
Sum of electronic and thermal Enthalpies -563.228246 Eh
Sum of electronic and thermal Free Energies -563.283400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1693 -0.0035 1.8208 2.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6144 -74.0109 -65.4205 -10.9550 -7.3274 0.1802

Report data Creative Commons License
This HTML file Creative Commons License