GENERAL INFO

Title: R3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248813
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C6H5Br
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -2803.07874718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8176 0.0000 0.0000 1.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1989 -47.6047 -55.8579 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2803.07874718 Eh
Zero-point correction 0.090852 Eh
Thermal correction to Energy 0.096533 Eh
Thermal correction to Enthalpy 0.097477 Eh
Thermal correction to Gibbs Free Energy 0.059993 Eh
Sum of electronic and zero-point Energies -2802.987895 Eh
Sum of electronic and thermal Energies -2802.982215 Eh
Sum of electronic and thermal Enthalpies -2802.981270 Eh
Sum of electronic and thermal Free Energies -2803.018754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8176 0.0000 0.0000 1.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1989 -47.6047 -55.8579 0.0000 0.0000 -0.0000

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