GENERAL INFO

Title: 000010029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 F 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: -453.607050356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4691 -1.0780 -0.0280 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8111 -64.2775 -62.5304 6.3781 0.2142 -0.0400

JOB |

Energies

Energy Value Units
SCF Done: -453.607050588 Eh
Zero-point correction 0.262436 Eh
Thermal correction to Energy 0.275868 Eh
Thermal correction to Enthalpy 0.276812 Eh
Thermal correction to Gibbs Free Energy 0.220955 Eh
Sum of electronic and zero-point Energies -453.344615 Eh
Sum of electronic and thermal Energies -453.331183 Eh
Sum of electronic and thermal Enthalpies -453.330239 Eh
Sum of electronic and thermal Free Energies -453.386096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4708 1.0743 0.0131 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8200 -64.2713 -62.5289 -6.3555 -0.0734 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License