GENERAL INFO

Title: 000081394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50014
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: -474.416993421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7141 -2.4164 -1.1887 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5957 -75.7554 -80.9646 -6.8760 -3.7820 2.3690

JOB |

Energies

Energy Value Units
SCF Done: -474.416971630 Eh
Zero-point correction 0.159201 Eh
Thermal correction to Energy 0.170312 Eh
Thermal correction to Enthalpy 0.171256 Eh
Thermal correction to Gibbs Free Energy 0.118318 Eh
Sum of electronic and zero-point Energies -474.257771 Eh
Sum of electronic and thermal Energies -474.246660 Eh
Sum of electronic and thermal Enthalpies -474.245715 Eh
Sum of electronic and thermal Free Energies -474.298654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7156 -2.6878 0.1600 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9911 -75.0671 -81.8283 -10.9459 0.5928 0.4137

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