GENERAL INFO

Title: 000285838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Br2O
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: -835.678940790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3455 -3.3378 3.7472 5.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8832 -143.1337 -149.0494 -5.2369 2.5615 7.8399

JOB |

Energies

Energy Value Units
SCF Done: -835.678991336 Eh
Zero-point correction 0.314477 Eh
Thermal correction to Energy 0.334658 Eh
Thermal correction to Enthalpy 0.335603 Eh
Thermal correction to Gibbs Free Energy 0.263784 Eh
Sum of electronic and zero-point Energies -835.364514 Eh
Sum of electronic and thermal Energies -835.344333 Eh
Sum of electronic and thermal Enthalpies -835.343389 Eh
Sum of electronic and thermal Free Energies -835.415208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2752 2.2771 3.8654 5.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6163 -136.0686 -147.4175 1.2419 -2.9365 -2.0187

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