GENERAL INFO

Title: 000107651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 F 5 N 2 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: -1334.70503223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2803 -7.2408 -1.8557 10.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5198 -135.4152 -140.9043 15.7567 10.8100 -3.5130

JOB |

Energies

Energy Value Units
SCF Done: -1334.70503954 Eh
Zero-point correction 0.216781 Eh
Thermal correction to Energy 0.236961 Eh
Thermal correction to Enthalpy 0.237906 Eh
Thermal correction to Gibbs Free Energy 0.164841 Eh
Sum of electronic and zero-point Energies -1334.488259 Eh
Sum of electronic and thermal Energies -1334.468078 Eh
Sum of electronic and thermal Enthalpies -1334.467134 Eh
Sum of electronic and thermal Free Energies -1334.540198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3050 7.3223 1.3768 10.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6554 -136.4248 -140.0947 -17.4411 -9.7181 -3.8070

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