GENERAL INFO

Title: 000262313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11Br3O3
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: -995.179647163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8308 0.0675 0.2947 0.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0781 -168.0764 -170.2437 0.2477 -4.1949 -5.1560

JOB |

Energies

Energy Value Units
SCF Done: -995.179638357 Eh
Zero-point correction 0.243402 Eh
Thermal correction to Energy 0.266253 Eh
Thermal correction to Enthalpy 0.267197 Eh
Thermal correction to Gibbs Free Energy 0.183307 Eh
Sum of electronic and zero-point Energies -994.936236 Eh
Sum of electronic and thermal Energies -994.913385 Eh
Sum of electronic and thermal Enthalpies -994.912441 Eh
Sum of electronic and thermal Free Energies -994.996332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8153 -0.0310 0.3384 0.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0582 -166.2789 -171.6383 0.4101 5.3712 4.2845

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