GENERAL INFO

Title: 000156135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1109.32755928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8628 -0.0121 -2.6892 8.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0649 -120.7658 -99.1020 -0.0825 -9.1115 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -1109.32756342 Eh
Zero-point correction 0.158477 Eh
Thermal correction to Energy 0.174598 Eh
Thermal correction to Enthalpy 0.175542 Eh
Thermal correction to Gibbs Free Energy 0.112186 Eh
Sum of electronic and zero-point Energies -1109.169086 Eh
Sum of electronic and thermal Energies -1109.152965 Eh
Sum of electronic and thermal Enthalpies -1109.152021 Eh
Sum of electronic and thermal Free Energies -1109.215378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9351 -0.0093 2.4682 8.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9156 -120.7660 -99.7804 0.0728 -8.1388 -0.0056

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