GENERAL INFO

Title: 000265412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Br2O
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: -795.232099226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2658 -2.6386 0.3043 6.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5024 -135.5072 -138.7811 12.6940 -4.2603 -4.2213

JOB |

Energies

Energy Value Units
SCF Done: -795.232134999 Eh
Zero-point correction 0.263345 Eh
Thermal correction to Energy 0.281971 Eh
Thermal correction to Enthalpy 0.282915 Eh
Thermal correction to Gibbs Free Energy 0.213326 Eh
Sum of electronic and zero-point Energies -794.968790 Eh
Sum of electronic and thermal Energies -794.950164 Eh
Sum of electronic and thermal Enthalpies -794.949220 Eh
Sum of electronic and thermal Free Energies -795.018809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7443 -0.3348 0.8516 6.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4569 -140.8680 -128.0493 0.0724 -4.3668 -2.2731

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