GENERAL INFO

Title: 000009771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 F 1 O 3
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: -561.232924777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7903 -1.1506 0.0403 1.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1902 -58.0585 -59.4909 17.7946 -10.9682 -0.3760

JOB |

Energies

Energy Value Units
SCF Done: -561.232926896 Eh
Zero-point correction 0.190068 Eh
Thermal correction to Energy 0.202924 Eh
Thermal correction to Enthalpy 0.203868 Eh
Thermal correction to Gibbs Free Energy 0.147917 Eh
Sum of electronic and zero-point Energies -561.042859 Eh
Sum of electronic and thermal Energies -561.030003 Eh
Sum of electronic and thermal Enthalpies -561.029059 Eh
Sum of electronic and thermal Free Energies -561.085010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8020 1.1429 -0.0294 1.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0095 -58.3842 -59.3758 18.5972 9.6868 0.3644

Report data Creative Commons License
This HTML file Creative Commons License