GENERAL INFO

Title: 000299976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrO
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: -398.346756862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4437 -0.4085 0.0173 1.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2924 -66.2223 -72.0419 1.4079 -0.1690 -0.1982

JOB |

Energies

Energy Value Units
SCF Done: -398.346729931 Eh
Zero-point correction 0.146356 Eh
Thermal correction to Energy 0.156192 Eh
Thermal correction to Enthalpy 0.157136 Eh
Thermal correction to Gibbs Free Energy 0.110403 Eh
Sum of electronic and zero-point Energies -398.200374 Eh
Sum of electronic and thermal Energies -398.190538 Eh
Sum of electronic and thermal Enthalpies -398.189594 Eh
Sum of electronic and thermal Free Energies -398.236327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2864 -0.7722 -0.0090 1.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8040 -65.6928 -72.0504 -2.5703 0.0372 -0.0319

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