GENERAL INFO

Title: 000042815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 F 3 N 1 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: -1095.06567173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3077 -1.3755 1.6550 5.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3598 -140.1146 -138.9840 -4.2448 -19.6315 -2.0370

JOB |

Energies

Energy Value Units
SCF Done: -1095.06569762 Eh
Zero-point correction 0.227922 Eh
Thermal correction to Energy 0.247757 Eh
Thermal correction to Enthalpy 0.248701 Eh
Thermal correction to Gibbs Free Energy 0.177098 Eh
Sum of electronic and zero-point Energies -1094.837775 Eh
Sum of electronic and thermal Energies -1094.817941 Eh
Sum of electronic and thermal Enthalpies -1094.816997 Eh
Sum of electronic and thermal Free Energies -1094.888600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8368 -2.5758 1.6675 5.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2289 -136.6033 -137.1703 2.9095 -19.5409 -6.6472

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