GENERAL INFO

Title: 000012861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 2 N 4
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: -764.346620045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2804 1.7110 -0.3706 5.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8571 -84.1789 -86.3967 -1.2260 -0.0142 -0.2963

JOB |

Energies

Energy Value Units
SCF Done: -764.346613180 Eh
Zero-point correction 0.143345 Eh
Thermal correction to Energy 0.154842 Eh
Thermal correction to Enthalpy 0.155786 Eh
Thermal correction to Gibbs Free Energy 0.104554 Eh
Sum of electronic and zero-point Energies -764.203268 Eh
Sum of electronic and thermal Energies -764.191772 Eh
Sum of electronic and thermal Enthalpies -764.190827 Eh
Sum of electronic and thermal Free Energies -764.242059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2853 -1.7350 -0.0022 5.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9764 -84.1051 -86.4274 1.4336 -0.0252 0.0456

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