GENERAL INFO

Title: 000210402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 F 1 O 2
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: -716.860130771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4343 2.6256 2.2984 4.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0393 -92.5731 -85.5467 3.2091 1.8120 -2.4154

JOB |

Energies

Energy Value Units
SCF Done: -716.860019826 Eh
Zero-point correction 0.262515 Eh
Thermal correction to Energy 0.278757 Eh
Thermal correction to Enthalpy 0.279701 Eh
Thermal correction to Gibbs Free Energy 0.219719 Eh
Sum of electronic and zero-point Energies -716.597504 Eh
Sum of electronic and thermal Energies -716.581263 Eh
Sum of electronic and thermal Enthalpies -716.580319 Eh
Sum of electronic and thermal Free Energies -716.640301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3500 2.3646 -2.6758 4.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9070 -92.1210 -85.8830 -3.0029 1.3163 2.8149

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