GENERAL INFO

Title: 000135681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -511.480155585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5806 -0.9632 -0.1419 3.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7647 -79.8317 -80.1361 -3.6265 -3.2429 -7.8021

JOB |

Energies

Energy Value Units
SCF Done: -511.480154735 Eh
Zero-point correction 0.156773 Eh
Thermal correction to Energy 0.168610 Eh
Thermal correction to Enthalpy 0.169554 Eh
Thermal correction to Gibbs Free Energy 0.116238 Eh
Sum of electronic and zero-point Energies -511.323382 Eh
Sum of electronic and thermal Energies -511.311545 Eh
Sum of electronic and thermal Enthalpies -511.310600 Eh
Sum of electronic and thermal Free Energies -511.363917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5380 -1.0859 -0.2673 3.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0749 -79.3975 -80.2669 -5.0640 -3.7724 -7.6912

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