GENERAL INFO

Title: 000241132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F
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: -599.872879349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2516 -0.2912 0.0001 2.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1221 -66.7148 -85.0550 1.8964 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -599.872879817 Eh
Zero-point correction 0.176516 Eh
Thermal correction to Energy 0.186538 Eh
Thermal correction to Enthalpy 0.187482 Eh
Thermal correction to Gibbs Free Energy 0.140968 Eh
Sum of electronic and zero-point Energies -599.696363 Eh
Sum of electronic and thermal Energies -599.686342 Eh
Sum of electronic and thermal Enthalpies -599.685397 Eh
Sum of electronic and thermal Free Energies -599.731912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2512 -0.2937 0.0001 2.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8388 -66.7175 -85.0550 1.8680 0.0000 -0.0001

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