GENERAL INFO

Title: 000198340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 Br 2 O 2
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: -906.085606608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 -0.9734 2.6425 2.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2727 -147.1823 -156.9894 9.1229 0.2640 -4.6619

JOB |

Energies

Energy Value Units
SCF Done: -906.085565548 Eh
Zero-point correction 0.228707 Eh
Thermal correction to Energy 0.247733 Eh
Thermal correction to Enthalpy 0.248677 Eh
Thermal correction to Gibbs Free Energy 0.177849 Eh
Sum of electronic and zero-point Energies -905.856858 Eh
Sum of electronic and thermal Energies -905.837832 Eh
Sum of electronic and thermal Enthalpies -905.836888 Eh
Sum of electronic and thermal Free Energies -905.907717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4188 -2.7067 0.6765 2.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6885 -154.2297 -147.8167 5.1199 9.5472 -5.0670

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