GENERAL INFO

Title: 000046537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 6 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: -941.029102277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1320 -1.3339 0.3668 4.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5623 -85.9992 -75.0839 3.1660 1.4133 -3.4514

JOB |

Energies

Energy Value Units
SCF Done: -941.029140041 Eh
Zero-point correction 0.148233 Eh
Thermal correction to Energy 0.162320 Eh
Thermal correction to Enthalpy 0.163264 Eh
Thermal correction to Gibbs Free Energy 0.107061 Eh
Sum of electronic and zero-point Energies -940.880907 Eh
Sum of electronic and thermal Energies -940.866820 Eh
Sum of electronic and thermal Enthalpies -940.865876 Eh
Sum of electronic and thermal Free Energies -940.922079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0320 -1.6125 0.3577 4.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8390 -85.2292 -75.4315 3.5569 1.8218 -3.8342

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