GENERAL INFO

Title: 000010032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -528.740640596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6405 -1.0434 -1.3294 1.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7691 -68.1807 -66.4621 -8.5561 9.1391 -1.7065

JOB |

Energies

Energy Value Units
SCF Done: -528.740631726 Eh
Zero-point correction 0.266871 Eh
Thermal correction to Energy 0.281423 Eh
Thermal correction to Enthalpy 0.282367 Eh
Thermal correction to Gibbs Free Energy 0.223350 Eh
Sum of electronic and zero-point Energies -528.473760 Eh
Sum of electronic and thermal Energies -528.459209 Eh
Sum of electronic and thermal Enthalpies -528.458264 Eh
Sum of electronic and thermal Free Energies -528.517282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6427 1.0036 1.3586 1.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6910 -68.0934 -66.6376 8.8872 -9.0079 -1.7244

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