GENERAL INFO

Title: 000082131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -472.313605435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 -0.7682 0.0000 0.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5252 -69.9073 -75.4215 8.8193 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -472.313594537 Eh
Zero-point correction 0.129575 Eh
Thermal correction to Energy 0.140050 Eh
Thermal correction to Enthalpy 0.140994 Eh
Thermal correction to Gibbs Free Energy 0.092124 Eh
Sum of electronic and zero-point Energies -472.184020 Eh
Sum of electronic and thermal Energies -472.173544 Eh
Sum of electronic and thermal Enthalpies -472.172600 Eh
Sum of electronic and thermal Free Energies -472.221470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1231 -0.7602 0.0000 0.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2598 -68.5586 -75.4218 9.3699 0.0002 -0.0001

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