GENERAL INFO

Title: 000072850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -359.075544201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4698 -0.0510 0.8556 2.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6518 -60.1233 -64.7621 -3.9822 3.4623 4.3517

JOB |

Energies

Energy Value Units
SCF Done: -359.075530829 Eh
Zero-point correction 0.120448 Eh
Thermal correction to Energy 0.128929 Eh
Thermal correction to Enthalpy 0.129873 Eh
Thermal correction to Gibbs Free Energy 0.085880 Eh
Sum of electronic and zero-point Energies -358.955083 Eh
Sum of electronic and thermal Energies -358.946602 Eh
Sum of electronic and thermal Enthalpies -358.945658 Eh
Sum of electronic and thermal Free Energies -358.989651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8881 -1.5568 -0.9199 2.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4725 -63.7681 -65.6511 0.0827 -0.4872 -5.5655

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