GENERAL INFO

Title: 000229547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrO
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: -667.129719238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3973 -2.3314 1.0147 4.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4596 -108.6950 -109.2845 -9.7040 5.2108 3.1908

JOB |

Energies

Energy Value Units
SCF Done: -667.129679985 Eh
Zero-point correction 0.233244 Eh
Thermal correction to Energy 0.248598 Eh
Thermal correction to Enthalpy 0.249542 Eh
Thermal correction to Gibbs Free Energy 0.188014 Eh
Sum of electronic and zero-point Energies -666.896436 Eh
Sum of electronic and thermal Energies -666.881082 Eh
Sum of electronic and thermal Enthalpies -666.880138 Eh
Sum of electronic and thermal Free Energies -666.941666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4193 -0.7845 2.3871 4.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7558 -106.5013 -111.0338 -1.1471 8.8638 -0.1886

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