GENERAL INFO

Title: 000252339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2O
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: -640.645204029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8776 1.8714 0.9539 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6164 -111.5243 -123.5919 -1.9578 1.2435 6.6823

JOB |

Energies

Energy Value Units
SCF Done: -640.645171317 Eh
Zero-point correction 0.195154 Eh
Thermal correction to Energy 0.210566 Eh
Thermal correction to Enthalpy 0.211511 Eh
Thermal correction to Gibbs Free Energy 0.147297 Eh
Sum of electronic and zero-point Energies -640.450017 Eh
Sum of electronic and thermal Energies -640.434605 Eh
Sum of electronic and thermal Enthalpies -640.433661 Eh
Sum of electronic and thermal Free Energies -640.497874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7244 -0.1897 2.1495 2.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4843 -126.7604 -108.4086 -1.2516 -2.5809 1.2090

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