GENERAL INFO

Title: 000242253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9F2N
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: -716.246562135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 1.1015 0.1728 1.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2145 -89.3274 -87.8931 4.0779 -2.0612 4.8839

JOB |

Energies

Energy Value Units
SCF Done: -716.246542919 Eh
Zero-point correction 0.178223 Eh
Thermal correction to Energy 0.190374 Eh
Thermal correction to Enthalpy 0.191319 Eh
Thermal correction to Gibbs Free Energy 0.138887 Eh
Sum of electronic and zero-point Energies -716.068320 Eh
Sum of electronic and thermal Energies -716.056168 Eh
Sum of electronic and thermal Enthalpies -716.055224 Eh
Sum of electronic and thermal Free Energies -716.107656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1670 -1.1068 -0.0110 1.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0899 -87.9584 -89.2647 -3.7428 2.4458 4.9344

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