GENERAL INFO

Title: 000068968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 F 1 O 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: -488.319774355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7070 -1.3971 0.1407 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2145 -61.4508 -63.1044 -5.0752 1.7698 -1.5085

JOB |

Energies

Energy Value Units
SCF Done: -488.319762147 Eh
Zero-point correction 0.215458 Eh
Thermal correction to Energy 0.228060 Eh
Thermal correction to Enthalpy 0.229005 Eh
Thermal correction to Gibbs Free Energy 0.174483 Eh
Sum of electronic and zero-point Energies -488.104304 Eh
Sum of electronic and thermal Energies -488.091702 Eh
Sum of electronic and thermal Enthalpies -488.090758 Eh
Sum of electronic and thermal Free Energies -488.145279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7090 -1.0051 0.9726 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9815 -63.4172 -61.1758 -2.9166 4.7865 -1.2248

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