GENERAL INFO

Title: 000176767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 6 N 3 O 1
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: -1337.85816588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5186 5.3402 4.9630 8.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4749 -134.8395 -132.6344 4.4213 0.5498 2.0985

JOB |

Energies

Energy Value Units
SCF Done: -1337.85822226 Eh
Zero-point correction 0.208414 Eh
Thermal correction to Energy 0.229509 Eh
Thermal correction to Enthalpy 0.230453 Eh
Thermal correction to Gibbs Free Energy 0.155027 Eh
Sum of electronic and zero-point Energies -1337.649808 Eh
Sum of electronic and thermal Energies -1337.628714 Eh
Sum of electronic and thermal Enthalpies -1337.627769 Eh
Sum of electronic and thermal Free Energies -1337.703195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5657 6.9383 2.1611 8.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2539 -130.6482 -134.9453 3.8652 0.2304 2.7178

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