GENERAL INFO

Title: 000184417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Br 2 O 3
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: -907.506512038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1808 -2.6584 -1.6645 3.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9639 -143.0054 -140.4797 -10.5241 2.4248 -11.8455

JOB |

Energies

Energy Value Units
SCF Done: -907.506483249 Eh
Zero-point correction 0.264471 Eh
Thermal correction to Energy 0.285674 Eh
Thermal correction to Enthalpy 0.286618 Eh
Thermal correction to Gibbs Free Energy 0.208154 Eh
Sum of electronic and zero-point Energies -907.242012 Eh
Sum of electronic and thermal Energies -907.220809 Eh
Sum of electronic and thermal Enthalpies -907.219865 Eh
Sum of electronic and thermal Free Energies -907.298330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3294 0.7163 1.7303 3.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6774 -131.9280 -142.9479 -0.7560 3.1726 -9.7272

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