GENERAL INFO

Title: 000016919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 O 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: -398.344963629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7589 -1.6708 0.0000 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0322 -59.0479 -72.0223 -5.0311 -0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -398.344962713 Eh
Zero-point correction 0.146413 Eh
Thermal correction to Energy 0.157057 Eh
Thermal correction to Enthalpy 0.158001 Eh
Thermal correction to Gibbs Free Energy 0.109570 Eh
Sum of electronic and zero-point Energies -398.198550 Eh
Sum of electronic and thermal Energies -398.187905 Eh
Sum of electronic and thermal Enthalpies -398.186961 Eh
Sum of electronic and thermal Free Energies -398.235393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7655 -1.6599 0.0000 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8460 -59.1206 -72.0223 -6.5994 -0.0008 0.0005

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