GENERAL INFO

Title: 000009541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -492.857956933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4535 1.1900 0.0248 2.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4060 -71.0996 -68.9225 6.9145 0.1687 -0.0318

JOB |

Energies

Energy Value Units
SCF Done: -492.857957536 Eh
Zero-point correction 0.290379 Eh
Thermal correction to Energy 0.305184 Eh
Thermal correction to Enthalpy 0.306128 Eh
Thermal correction to Gibbs Free Energy 0.246755 Eh
Sum of electronic and zero-point Energies -492.567578 Eh
Sum of electronic and thermal Energies -492.552773 Eh
Sum of electronic and thermal Enthalpies -492.551829 Eh
Sum of electronic and thermal Free Energies -492.611203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4511 1.1953 0.0093 2.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3625 -71.1240 -68.9218 6.9621 0.0555 0.0007

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