GENERAL INFO

Title: 000186516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 7 N 1 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: -1290.78921503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1803 -2.6615 -1.0428 5.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5933 -120.1885 -121.4127 1.9635 -0.0054 4.4311

JOB |

Energies

Energy Value Units
SCF Done: -1290.78918680 Eh
Zero-point correction 0.204488 Eh
Thermal correction to Energy 0.225402 Eh
Thermal correction to Enthalpy 0.226347 Eh
Thermal correction to Gibbs Free Energy 0.150845 Eh
Sum of electronic and zero-point Energies -1290.584698 Eh
Sum of electronic and thermal Energies -1290.563784 Eh
Sum of electronic and thermal Enthalpies -1290.562840 Eh
Sum of electronic and thermal Free Energies -1290.638341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3252 2.2250 -1.2985 5.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6820 -116.4875 -125.3141 -1.6947 1.6018 -0.7796

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