GENERAL INFO

Title: 000187042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 5 N 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: -1131.43629651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5026 -0.9836 0.1562 5.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6261 -122.8331 -114.6811 -0.1834 -3.9844 0.9766

JOB |

Energies

Energy Value Units
SCF Done: -1131.43625756 Eh
Zero-point correction 0.236892 Eh
Thermal correction to Energy 0.255521 Eh
Thermal correction to Enthalpy 0.256465 Eh
Thermal correction to Gibbs Free Energy 0.188604 Eh
Sum of electronic and zero-point Energies -1131.199366 Eh
Sum of electronic and thermal Energies -1131.180737 Eh
Sum of electronic and thermal Enthalpies -1131.179793 Eh
Sum of electronic and thermal Free Energies -1131.247653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4646 -1.1862 0.0365 5.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4904 -122.9682 -114.8659 1.2190 -4.7280 -0.7415

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