GENERAL INFO

Title: 000184119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -617.460159850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6387 0.0098 -0.0362 10.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9879 -58.8053 -81.9150 -0.0587 0.1900 0.4605

JOB |

Energies

Energy Value Units
SCF Done: -617.460159835 Eh
Zero-point correction 0.199134 Eh
Thermal correction to Energy 0.211012 Eh
Thermal correction to Enthalpy 0.211956 Eh
Thermal correction to Gibbs Free Energy 0.159277 Eh
Sum of electronic and zero-point Energies -617.261026 Eh
Sum of electronic and thermal Energies -617.249148 Eh
Sum of electronic and thermal Enthalpies -617.248203 Eh
Sum of electronic and thermal Free Energies -617.300883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4725 -0.0112 0.0486 10.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7185 -58.8031 -81.9168 0.0627 -0.2491 0.4004

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