GENERAL INFO

Title: 000054957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 3 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: -923.852965849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6813 -1.5195 -0.0135 6.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3691 -95.8078 -100.1909 16.2865 0.0671 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -923.852966113 Eh
Zero-point correction 0.172318 Eh
Thermal correction to Energy 0.185570 Eh
Thermal correction to Enthalpy 0.186514 Eh
Thermal correction to Gibbs Free Energy 0.131673 Eh
Sum of electronic and zero-point Energies -923.680648 Eh
Sum of electronic and thermal Energies -923.667396 Eh
Sum of electronic and thermal Enthalpies -923.666452 Eh
Sum of electronic and thermal Free Energies -923.721293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6870 1.4940 0.0135 6.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4216 -95.7458 -100.1909 -16.7778 -0.0700 -0.0172

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