GENERAL INFO

Title: 000075867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47734
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: -398.327603543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1251 2.4362 0.2392 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4245 -65.0742 -72.1105 1.3601 -0.6148 0.2615

JOB |

Energies

Energy Value Units
SCF Done: -398.327628583 Eh
Zero-point correction 0.147864 Eh
Thermal correction to Energy 0.157858 Eh
Thermal correction to Enthalpy 0.158803 Eh
Thermal correction to Gibbs Free Energy 0.110919 Eh
Sum of electronic and zero-point Energies -398.179765 Eh
Sum of electronic and thermal Energies -398.169770 Eh
Sum of electronic and thermal Enthalpies -398.168826 Eh
Sum of electronic and thermal Free Energies -398.216710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5383 1.8005 0.0017 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3656 -63.4828 -72.1654 1.1205 0.0006 0.0036

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