GENERAL INFO

Title: 000020403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 F 1 O 3
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: -865.728378194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0974 -1.0599 -2.2056 2.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4182 -104.3733 -107.6261 -7.4741 11.8215 2.0974

JOB |

Energies

Energy Value Units
SCF Done: -865.728375889 Eh
Zero-point correction 0.237574 Eh
Thermal correction to Energy 0.253908 Eh
Thermal correction to Enthalpy 0.254852 Eh
Thermal correction to Gibbs Free Energy 0.189924 Eh
Sum of electronic and zero-point Energies -865.490802 Eh
Sum of electronic and thermal Energies -865.474468 Eh
Sum of electronic and thermal Enthalpies -865.473524 Eh
Sum of electronic and thermal Free Energies -865.538452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0979 1.3974 -2.0086 2.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4111 -103.6831 -107.7065 -6.1239 -12.5549 -1.3812

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