GENERAL INFO

Title: 000184341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 1 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: -664.967737431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0376 1.5249 -1.5366 2.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8218 -116.0148 -104.6291 -5.7822 5.6451 0.6500

JOB |

Energies

Energy Value Units
SCF Done: -664.967778148 Eh
Zero-point correction 0.203939 Eh
Thermal correction to Energy 0.218494 Eh
Thermal correction to Enthalpy 0.219438 Eh
Thermal correction to Gibbs Free Energy 0.160430 Eh
Sum of electronic and zero-point Energies -664.763839 Eh
Sum of electronic and thermal Energies -664.749284 Eh
Sum of electronic and thermal Enthalpies -664.748340 Eh
Sum of electronic and thermal Free Energies -664.807348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 0.9788 1.0652 2.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2525 -108.8649 -103.3315 12.5923 4.3261 4.0512

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