GENERAL INFO

Title: 000264070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrO3
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: -817.416163129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1395 -6.7118 2.2866 7.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2229 -131.8157 -121.7745 -11.9401 -10.4355 -0.4211

JOB |

Energies

Energy Value Units
SCF Done: -817.416241277 Eh
Zero-point correction 0.241838 Eh
Thermal correction to Energy 0.258594 Eh
Thermal correction to Enthalpy 0.259538 Eh
Thermal correction to Gibbs Free Energy 0.196871 Eh
Sum of electronic and zero-point Energies -817.174403 Eh
Sum of electronic and thermal Energies -817.157647 Eh
Sum of electronic and thermal Enthalpies -817.156703 Eh
Sum of electronic and thermal Free Energies -817.219370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5503 -6.9253 2.3802 7.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0996 -131.8677 -116.4607 -15.0068 -12.5146 -1.3857

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