GENERAL INFO

Title: 000170475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 4 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: -854.497106898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9039 4.0992 -1.8889 5.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1559 -79.7006 -85.4167 4.2043 -0.1485 -8.0177

JOB |

Energies

Energy Value Units
SCF Done: -854.497083168 Eh
Zero-point correction 0.139005 Eh
Thermal correction to Energy 0.151306 Eh
Thermal correction to Enthalpy 0.152250 Eh
Thermal correction to Gibbs Free Energy 0.097254 Eh
Sum of electronic and zero-point Energies -854.358078 Eh
Sum of electronic and thermal Energies -854.345777 Eh
Sum of electronic and thermal Enthalpies -854.344833 Eh
Sum of electronic and thermal Free Energies -854.399829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2152 3.6685 2.0947 5.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9236 -76.0143 -88.3550 0.9755 2.8519 6.0687

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