GENERAL INFO

Title: 000264855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Br2O2
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: -871.599116892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5986 -0.4725 -0.0028 1.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8864 -151.3289 -153.4839 2.6745 2.8583 -9.9062

JOB |

Energies

Energy Value Units
SCF Done: -871.599015446 Eh
Zero-point correction 0.288647 Eh
Thermal correction to Energy 0.309008 Eh
Thermal correction to Enthalpy 0.309952 Eh
Thermal correction to Gibbs Free Energy 0.233959 Eh
Sum of electronic and zero-point Energies -871.310368 Eh
Sum of electronic and thermal Energies -871.290007 Eh
Sum of electronic and thermal Enthalpies -871.289063 Eh
Sum of electronic and thermal Free Energies -871.365056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 1.6674 -0.0083 1.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9804 -139.0655 -158.6113 -0.0258 -8.5403 -0.0343

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