GENERAL INFO

Title: 000203124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -399.449213962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3901 -1.0740 -1.2119 1.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3543 -71.7089 -68.0022 0.3737 -0.9655 -3.8078

JOB |

Energies

Energy Value Units
SCF Done: -399.449202875 Eh
Zero-point correction 0.170583 Eh
Thermal correction to Energy 0.181037 Eh
Thermal correction to Enthalpy 0.181982 Eh
Thermal correction to Gibbs Free Energy 0.133470 Eh
Sum of electronic and zero-point Energies -399.278620 Eh
Sum of electronic and thermal Energies -399.268165 Eh
Sum of electronic and thermal Enthalpies -399.267221 Eh
Sum of electronic and thermal Free Energies -399.315733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1846 -1.1227 1.2164 1.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3361 -71.5856 -68.0632 -2.7585 0.9636 4.0614

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