GENERAL INFO

Title: 000288939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12BrClO
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: -1164.53984905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7528 -3.2698 -1.3159 4.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3268 -127.8583 -131.2312 8.7360 2.0695 0.3009

JOB |

Energies

Energy Value Units
SCF Done: -1164.53984943 Eh
Zero-point correction 0.229380 Eh
Thermal correction to Energy 0.246580 Eh
Thermal correction to Enthalpy 0.247524 Eh
Thermal correction to Gibbs Free Energy 0.180685 Eh
Sum of electronic and zero-point Energies -1164.310470 Eh
Sum of electronic and thermal Energies -1164.293269 Eh
Sum of electronic and thermal Enthalpies -1164.292325 Eh
Sum of electronic and thermal Free Energies -1164.359165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7350 -1.8639 -3.0076 4.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6359 -127.9146 -129.7269 7.2737 7.9371 2.9179

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