GENERAL INFO

Title: 000257927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11Br2Cl
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: -1216.37132698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 0.2093 -1.5650 3.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5565 -150.7922 -157.8397 1.8982 1.2233 -3.4740

JOB |

Energies

Energy Value Units
SCF Done: -1216.37129857 Eh
Zero-point correction 0.233980 Eh
Thermal correction to Energy 0.252565 Eh
Thermal correction to Enthalpy 0.253509 Eh
Thermal correction to Gibbs Free Energy 0.184186 Eh
Sum of electronic and zero-point Energies -1216.137319 Eh
Sum of electronic and thermal Energies -1216.118734 Eh
Sum of electronic and thermal Enthalpies -1216.117790 Eh
Sum of electronic and thermal Free Energies -1216.187113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4009 2.5011 -1.8518 3.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6751 -140.8651 -157.0032 -4.2795 -2.6304 -5.0218

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