GENERAL INFO

Title: 000015193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 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: -673.819259717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3590 1.9844 -0.0005 2.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5732 -92.9477 -88.4615 5.1429 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -673.819257170 Eh
Zero-point correction 0.158286 Eh
Thermal correction to Energy 0.168940 Eh
Thermal correction to Enthalpy 0.169884 Eh
Thermal correction to Gibbs Free Energy 0.121788 Eh
Sum of electronic and zero-point Energies -673.660972 Eh
Sum of electronic and thermal Energies -673.650318 Eh
Sum of electronic and thermal Enthalpies -673.649373 Eh
Sum of electronic and thermal Free Energies -673.697469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3932 -1.9779 0.0005 2.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7765 -92.8869 -88.4614 -5.7189 0.0002 0.0000

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