GENERAL INFO

Title: 000251979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrFNO
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: -741.893923582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0719 1.7808 -0.0021 4.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4038 -103.9400 -110.1790 13.3983 0.0206 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -741.893946154 Eh
Zero-point correction 0.164547 Eh
Thermal correction to Energy 0.178244 Eh
Thermal correction to Enthalpy 0.179188 Eh
Thermal correction to Gibbs Free Energy 0.123352 Eh
Sum of electronic and zero-point Energies -741.729400 Eh
Sum of electronic and thermal Energies -741.715702 Eh
Sum of electronic and thermal Enthalpies -741.714758 Eh
Sum of electronic and thermal Free Energies -741.770594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3302 -1.0028 0.0035 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3081 -99.3184 -110.1790 -16.0299 -0.0148 0.0147

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