GENERAL INFO

Title: 000256543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrO
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: -705.168336897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2337 2.6852 -0.3032 5.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2096 -111.1631 -120.9333 2.9473 0.4967 -1.0998

JOB |

Energies

Energy Value Units
SCF Done: -705.168274187 Eh
Zero-point correction 0.237291 Eh
Thermal correction to Energy 0.253184 Eh
Thermal correction to Enthalpy 0.254128 Eh
Thermal correction to Gibbs Free Energy 0.189738 Eh
Sum of electronic and zero-point Energies -704.930983 Eh
Sum of electronic and thermal Energies -704.915091 Eh
Sum of electronic and thermal Enthalpies -704.914146 Eh
Sum of electronic and thermal Free Energies -704.978536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0262 -3.0024 -0.0043 5.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8833 -111.8329 -121.0726 6.4842 -0.3469 -0.1709

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