GENERAL INFO

Title: 000154790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 F 2 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: -753.119953115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5388 -1.9314 0.0000 2.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3318 -89.1759 -93.7490 0.9318 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -753.119970118 Eh
Zero-point correction 0.162581 Eh
Thermal correction to Energy 0.173965 Eh
Thermal correction to Enthalpy 0.174909 Eh
Thermal correction to Gibbs Free Energy 0.125111 Eh
Sum of electronic and zero-point Energies -752.957389 Eh
Sum of electronic and thermal Energies -752.946006 Eh
Sum of electronic and thermal Enthalpies -752.945061 Eh
Sum of electronic and thermal Free Energies -752.994859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4858 1.9453 0.0000 2.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3334 -89.3359 -93.7492 0.8242 0.0002 0.0001

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