GENERAL INFO

Title: 000138058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -474.435489777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7260 2.4718 -0.0856 2.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8799 -72.8326 -83.3678 -13.2703 0.3866 -0.5604

JOB |

Energies

Energy Value Units
SCF Done: -474.435483623 Eh
Zero-point correction 0.157610 Eh
Thermal correction to Energy 0.169533 Eh
Thermal correction to Enthalpy 0.170477 Eh
Thermal correction to Gibbs Free Energy 0.117151 Eh
Sum of electronic and zero-point Energies -474.277874 Eh
Sum of electronic and thermal Energies -474.265950 Eh
Sum of electronic and thermal Enthalpies -474.265006 Eh
Sum of electronic and thermal Free Energies -474.318333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7757 -2.4581 0.0089 2.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2125 -72.6611 -83.3937 15.8217 -0.0489 0.0325

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