GENERAL INFO

Title: 000011628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 F 1 N 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: -469.629678441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4752 -2.2183 0.0347 2.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8147 -62.7503 -60.1586 1.2983 0.0987 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -469.629680420 Eh
Zero-point correction 0.251441 Eh
Thermal correction to Energy 0.264852 Eh
Thermal correction to Enthalpy 0.265796 Eh
Thermal correction to Gibbs Free Energy 0.210035 Eh
Sum of electronic and zero-point Energies -469.378240 Eh
Sum of electronic and thermal Energies -469.364829 Eh
Sum of electronic and thermal Enthalpies -469.363885 Eh
Sum of electronic and thermal Free Energies -469.419646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4939 2.2060 0.0043 2.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7338 -62.8232 -60.1577 1.6186 -0.0255 0.0005

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