GENERAL INFO

Title: 000140118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -489.297271888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3552 -0.7581 -0.0535 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2974 -64.4452 -64.6787 1.1669 0.0826 0.0138

JOB |

Energies

Energy Value Units
SCF Done: -489.297267783 Eh
Zero-point correction 0.230968 Eh
Thermal correction to Energy 0.239148 Eh
Thermal correction to Enthalpy 0.240092 Eh
Thermal correction to Gibbs Free Energy 0.198654 Eh
Sum of electronic and zero-point Energies -489.066300 Eh
Sum of electronic and thermal Energies -489.058120 Eh
Sum of electronic and thermal Enthalpies -489.057176 Eh
Sum of electronic and thermal Free Energies -489.098613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3628 -0.7358 0.0172 2.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2203 -64.4156 -64.6791 -1.0443 0.0271 -0.0029

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