GENERAL INFO

Title: 000246607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrO2
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: -780.324061671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0203 -3.5602 3.2887 4.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2989 -125.5431 -117.7286 3.1135 -8.3834 4.9519

JOB |

Energies

Energy Value Units
SCF Done: -780.324074843 Eh
Zero-point correction 0.243927 Eh
Thermal correction to Energy 0.259976 Eh
Thermal correction to Enthalpy 0.260920 Eh
Thermal correction to Gibbs Free Energy 0.197871 Eh
Sum of electronic and zero-point Energies -780.080148 Eh
Sum of electronic and thermal Energies -780.064099 Eh
Sum of electronic and thermal Enthalpies -780.063154 Eh
Sum of electronic and thermal Free Energies -780.126204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5586 2.2496 -3.5942 4.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1557 -121.8016 -119.3100 3.5664 5.7056 8.9290

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