GENERAL INFO

Title: 000037582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 F 3 N 2
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: -830.185466604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0349 -6.6317 -1.2218 7.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7937 -89.1993 -92.8882 1.4882 3.0133 0.6273

JOB |

Energies

Energy Value Units
SCF Done: -830.185481127 Eh
Zero-point correction 0.131593 Eh
Thermal correction to Energy 0.144780 Eh
Thermal correction to Enthalpy 0.145724 Eh
Thermal correction to Gibbs Free Energy 0.090581 Eh
Sum of electronic and zero-point Energies -830.053888 Eh
Sum of electronic and thermal Energies -830.040702 Eh
Sum of electronic and thermal Enthalpies -830.039757 Eh
Sum of electronic and thermal Free Energies -830.094900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1182 6.7175 -0.0183 7.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9275 -87.1669 -92.6848 1.3041 0.0211 0.1033

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