GENERAL INFO

Title: 000009535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -524.209732996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5038 3.1653 1.1690 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2224 -65.1881 -59.3367 -1.2404 10.3235 0.0401

JOB |

Energies

Energy Value Units
SCF Done: -524.209732438 Eh
Zero-point correction 0.191803 Eh
Thermal correction to Energy 0.204269 Eh
Thermal correction to Enthalpy 0.205213 Eh
Thermal correction to Gibbs Free Energy 0.150034 Eh
Sum of electronic and zero-point Energies -524.017930 Eh
Sum of electronic and thermal Energies -524.005464 Eh
Sum of electronic and thermal Enthalpies -524.004520 Eh
Sum of electronic and thermal Free Energies -524.059698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4822 -3.1709 -1.1629 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3758 -65.3877 -59.2155 1.4871 -10.2218 0.1239

Report data Creative Commons License
This HTML file Creative Commons License