GENERAL INFO

Title: 000023109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -359.083567511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4486 2.6132 0.0451 3.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0999 -52.4159 -65.9439 6.4019 -0.1104 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -359.083550859 Eh
Zero-point correction 0.118947 Eh
Thermal correction to Energy 0.128039 Eh
Thermal correction to Enthalpy 0.128983 Eh
Thermal correction to Gibbs Free Energy 0.082711 Eh
Sum of electronic and zero-point Energies -358.964604 Eh
Sum of electronic and thermal Energies -358.955512 Eh
Sum of electronic and thermal Enthalpies -358.954568 Eh
Sum of electronic and thermal Free Energies -359.000839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2788 1.4399 0.0476 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9879 -48.3665 -65.9434 -0.7722 -0.1509 -0.0480

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