GENERAL INFO

Title: 000138273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 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: -361.232549068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9335 -0.0848 0.0138 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4547 -60.7028 -73.9238 -1.6306 -0.1062 0.6588

JOB |

Energies

Energy Value Units
SCF Done: -361.232539175 Eh
Zero-point correction 0.148472 Eh
Thermal correction to Energy 0.158443 Eh
Thermal correction to Enthalpy 0.159387 Eh
Thermal correction to Gibbs Free Energy 0.111517 Eh
Sum of electronic and zero-point Energies -361.084067 Eh
Sum of electronic and thermal Energies -361.074096 Eh
Sum of electronic and thermal Enthalpies -361.073152 Eh
Sum of electronic and thermal Free Energies -361.121023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9346 -0.0096 0.0026 2.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0580 -60.5748 -73.9567 1.2016 -0.0125 -0.0007

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