GENERAL INFO

Title: 000252795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Br
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: -859.556580931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 -1.7558 0.2107 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9525 -130.0820 -153.3238 -8.4619 1.8949 -4.7108

JOB |

Energies

Energy Value Units
SCF Done: -859.556597962 Eh
Zero-point correction 0.292390 Eh
Thermal correction to Energy 0.311042 Eh
Thermal correction to Enthalpy 0.311986 Eh
Thermal correction to Gibbs Free Energy 0.241889 Eh
Sum of electronic and zero-point Energies -859.264207 Eh
Sum of electronic and thermal Energies -859.245556 Eh
Sum of electronic and thermal Enthalpies -859.244612 Eh
Sum of electronic and thermal Free Energies -859.314709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2882 1.9149 0.1014 1.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8338 -122.3702 -154.2053 9.0049 0.4055 -0.0758

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