GENERAL INFO

Title: 000167544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 O 2
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: -511.554057871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0425 0.4681 1.2336 2.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0481 -73.5542 -81.5052 2.3210 0.3639 1.6549

JOB |

Energies

Energy Value Units
SCF Done: -511.554030763 Eh
Zero-point correction 0.158500 Eh
Thermal correction to Energy 0.169962 Eh
Thermal correction to Enthalpy 0.170906 Eh
Thermal correction to Gibbs Free Energy 0.118383 Eh
Sum of electronic and zero-point Energies -511.395530 Eh
Sum of electronic and thermal Energies -511.384069 Eh
Sum of electronic and thermal Enthalpies -511.383125 Eh
Sum of electronic and thermal Free Energies -511.435648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0098 0.0538 1.3674 2.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0031 -72.9440 -81.4658 0.6486 -1.2499 1.9698

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