GENERAL INFO

Title: 000134067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -396.126493295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6823 0.7760 0.0565 1.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7411 -54.7566 -65.8280 -4.0226 2.9459 -1.1668

JOB |

Energies

Energy Value Units
SCF Done: -396.126496358 Eh
Zero-point correction 0.117371 Eh
Thermal correction to Energy 0.126354 Eh
Thermal correction to Enthalpy 0.127298 Eh
Thermal correction to Gibbs Free Energy 0.082425 Eh
Sum of electronic and zero-point Energies -396.009125 Eh
Sum of electronic and thermal Energies -396.000142 Eh
Sum of electronic and thermal Enthalpies -395.999198 Eh
Sum of electronic and thermal Free Energies -396.044071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7220 0.7273 -0.1430 1.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0318 -53.9557 -65.3117 3.7591 2.7255 1.3692

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