GENERAL INFO

Title: 000154788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 1 N 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: -653.961191637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0996 -3.5732 0.0000 3.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9387 -77.3691 -90.2890 1.6347 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -653.961194864 Eh
Zero-point correction 0.170984 Eh
Thermal correction to Energy 0.181418 Eh
Thermal correction to Enthalpy 0.182362 Eh
Thermal correction to Gibbs Free Energy 0.134787 Eh
Sum of electronic and zero-point Energies -653.790211 Eh
Sum of electronic and thermal Energies -653.779777 Eh
Sum of electronic and thermal Enthalpies -653.778833 Eh
Sum of electronic and thermal Free Energies -653.826407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 3.5697 0.0000 3.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8387 -77.3968 -90.2893 -1.9015 0.0000 -0.0001

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