GENERAL INFO

Title: 000034523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -714.480328263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8326 0.9199 -1.9724 2.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9681 -83.8882 -85.8925 -12.2574 3.1240 2.6737

JOB |

Energies

Energy Value Units
SCF Done: -714.480308025 Eh
Zero-point correction 0.219163 Eh
Thermal correction to Energy 0.234231 Eh
Thermal correction to Enthalpy 0.235175 Eh
Thermal correction to Gibbs Free Energy 0.174287 Eh
Sum of electronic and zero-point Energies -714.261145 Eh
Sum of electronic and thermal Energies -714.246077 Eh
Sum of electronic and thermal Enthalpies -714.245133 Eh
Sum of electronic and thermal Free Energies -714.306021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7468 -0.2761 2.2293 2.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7389 -82.2888 -88.7793 8.9554 10.1749 -0.6337

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