GENERAL INFO

Title: 000145381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 F 3 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: -682.053817740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6848 -2.1322 -0.4993 6.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9538 -61.3478 -63.3840 3.1890 1.1412 0.7503

JOB |

Energies

Energy Value Units
SCF Done: -682.053790188 Eh
Zero-point correction 0.123414 Eh
Thermal correction to Energy 0.134512 Eh
Thermal correction to Enthalpy 0.135456 Eh
Thermal correction to Gibbs Free Energy 0.085921 Eh
Sum of electronic and zero-point Energies -681.930376 Eh
Sum of electronic and thermal Energies -681.919278 Eh
Sum of electronic and thermal Enthalpies -681.918334 Eh
Sum of electronic and thermal Free Energies -681.967869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5320 -2.5515 -0.0330 6.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5459 -60.8747 -63.6075 2.9307 -0.0465 0.0674

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