GENERAL INFO

Title: 000249697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrF
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: -612.651841740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4705 -3.5371 1.1049 3.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2747 -91.6951 -99.5707 -6.7933 -1.2096 5.1948

JOB |

Energies

Energy Value Units
SCF Done: -612.651818029 Eh
Zero-point correction 0.166858 Eh
Thermal correction to Energy 0.178467 Eh
Thermal correction to Enthalpy 0.179411 Eh
Thermal correction to Gibbs Free Energy 0.127825 Eh
Sum of electronic and zero-point Energies -612.484960 Eh
Sum of electronic and thermal Energies -612.473352 Eh
Sum of electronic and thermal Enthalpies -612.472407 Eh
Sum of electronic and thermal Free Energies -612.523993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7469 3.5577 0.4274 3.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9365 -88.1694 -97.2554 -5.6051 2.2896 -5.7462

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