GENERAL INFO

Title: 000258287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrO
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: -703.998072304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0831 -2.4074 -2.1871 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1851 -106.1779 -118.2881 -9.3664 -5.1158 -3.7961

JOB |

Energies

Energy Value Units
SCF Done: -703.998077525 Eh
Zero-point correction 0.218852 Eh
Thermal correction to Energy 0.233203 Eh
Thermal correction to Enthalpy 0.234147 Eh
Thermal correction to Gibbs Free Energy 0.175700 Eh
Sum of electronic and zero-point Energies -703.779225 Eh
Sum of electronic and thermal Energies -703.764875 Eh
Sum of electronic and thermal Enthalpies -703.763931 Eh
Sum of electronic and thermal Free Energies -703.822378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1845 2.3569 2.0452 5.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0910 -105.2863 -117.8573 6.6649 2.7302 -4.3519

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