GENERAL INFO

Title: 000035188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 F 6 N 3
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: -1184.18897831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7659 -0.0005 0.0006 6.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3149 -119.1503 -113.9360 0.0014 0.0018 0.5644

JOB |

Energies

Energy Value Units
SCF Done: -1184.18895360 Eh
Zero-point correction 0.147706 Eh
Thermal correction to Energy 0.162695 Eh
Thermal correction to Enthalpy 0.163639 Eh
Thermal correction to Gibbs Free Energy 0.104510 Eh
Sum of electronic and zero-point Energies -1184.041248 Eh
Sum of electronic and thermal Energies -1184.026259 Eh
Sum of electronic and thermal Enthalpies -1184.025314 Eh
Sum of electronic and thermal Free Energies -1184.084444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7654 0.0000 -0.0005 6.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9235 -119.2086 -113.8762 0.0000 0.0023 -0.0563

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