GENERAL INFO

Title: 000288960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16BrClO
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: -1281.11608647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0751 3.5039 0.4082 5.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3909 -136.0592 -153.0392 8.3136 3.8173 -2.3080

JOB |

Energies

Energy Value Units
SCF Done: -1281.11601455 Eh
Zero-point correction 0.290673 Eh
Thermal correction to Energy 0.311027 Eh
Thermal correction to Enthalpy 0.311971 Eh
Thermal correction to Gibbs Free Energy 0.238536 Eh
Sum of electronic and zero-point Energies -1280.825342 Eh
Sum of electronic and thermal Energies -1280.804987 Eh
Sum of electronic and thermal Enthalpies -1280.804043 Eh
Sum of electronic and thermal Free Energies -1280.877478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5154 -0.4382 2.9105 5.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2555 -151.6048 -139.6084 -5.0587 10.8394 2.6809

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