GENERAL INFO

Title: 000093257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 3 N 3 O 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: -998.903124154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5614 8.1372 0.4260 9.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1605 -108.1412 -102.8403 16.9526 -0.0532 1.4715

JOB |

Energies

Energy Value Units
SCF Done: -998.903122905 Eh
Zero-point correction 0.175352 Eh
Thermal correction to Energy 0.188699 Eh
Thermal correction to Enthalpy 0.189643 Eh
Thermal correction to Gibbs Free Energy 0.135164 Eh
Sum of electronic and zero-point Energies -998.727771 Eh
Sum of electronic and thermal Energies -998.714424 Eh
Sum of electronic and thermal Enthalpies -998.713479 Eh
Sum of electronic and thermal Free Energies -998.767959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8569 -7.9624 -0.4607 9.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4072 -109.8893 -102.8174 -17.0214 -0.1460 1.6332

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