GENERAL INFO

Title: 000088665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -586.476321982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5196 2.5275 0.0435 3.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9902 -84.5588 -93.7352 -7.6073 -0.9265 -0.3132

JOB |

Energies

Energy Value Units
SCF Done: -586.476310831 Eh
Zero-point correction 0.148337 Eh
Thermal correction to Energy 0.159829 Eh
Thermal correction to Enthalpy 0.160773 Eh
Thermal correction to Gibbs Free Energy 0.108257 Eh
Sum of electronic and zero-point Energies -586.327974 Eh
Sum of electronic and thermal Energies -586.316482 Eh
Sum of electronic and thermal Enthalpies -586.315538 Eh
Sum of electronic and thermal Free Energies -586.368054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8827 2.1018 -0.1077 3.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3171 -79.6271 -93.7794 6.1277 -0.6539 0.4562

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