GENERAL INFO

Title: 000136347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 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: -637.929604915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7936 0.0000 1.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1587 -79.2225 -92.2326 0.0001 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -637.929604914 Eh
Zero-point correction 0.182979 Eh
Thermal correction to Energy 0.193529 Eh
Thermal correction to Enthalpy 0.194473 Eh
Thermal correction to Gibbs Free Energy 0.146884 Eh
Sum of electronic and zero-point Energies -637.746626 Eh
Sum of electronic and thermal Energies -637.736076 Eh
Sum of electronic and thermal Enthalpies -637.735132 Eh
Sum of electronic and thermal Free Energies -637.782720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7936 0.0000 1.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1587 -79.0880 -92.2326 0.0000 -0.0001 0.0001

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