GENERAL INFO

Title: 000135871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 13 N 2 O 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2095.45671858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3867 -7.0730 -3.1541 8.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2023 -209.7798 -187.3182 12.7467 4.9554 -2.4726

JOB |

Energies

Energy Value Units
SCF Done: -2095.45678520 Eh
Zero-point correction 0.251550 Eh
Thermal correction to Energy 0.283259 Eh
Thermal correction to Enthalpy 0.284203 Eh
Thermal correction to Gibbs Free Energy 0.186981 Eh
Sum of electronic and zero-point Energies -2095.205235 Eh
Sum of electronic and thermal Energies -2095.173526 Eh
Sum of electronic and thermal Enthalpies -2095.172582 Eh
Sum of electronic and thermal Free Energies -2095.269804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9294 7.2920 3.0910 7.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2152 -215.2684 -187.1756 -2.2574 -2.4262 -2.6725

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