GENERAL INFO

Title: 000067663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -674.993645125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6480 2.8164 0.0009 3.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0267 -92.0151 -80.2466 -4.2835 -0.0014 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -674.993637320 Eh
Zero-point correction 0.178687 Eh
Thermal correction to Energy 0.189930 Eh
Thermal correction to Enthalpy 0.190875 Eh
Thermal correction to Gibbs Free Energy 0.140311 Eh
Sum of electronic and zero-point Energies -674.814950 Eh
Sum of electronic and thermal Energies -674.803707 Eh
Sum of electronic and thermal Enthalpies -674.802763 Eh
Sum of electronic and thermal Free Energies -674.853326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6006 -2.8602 0.0000 3.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8899 -91.9434 -80.2466 -4.5532 0.0002 -0.0009

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