GENERAL INFO

Title: 000275793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Br
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: -668.095850509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8024 -1.5684 -0.2101 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3405 -107.5163 -112.8083 4.5219 -3.3301 1.1170

JOB |

Energies

Energy Value Units
SCF Done: -668.095870865 Eh
Zero-point correction 0.242301 Eh
Thermal correction to Energy 0.256950 Eh
Thermal correction to Enthalpy 0.257894 Eh
Thermal correction to Gibbs Free Energy 0.197385 Eh
Sum of electronic and zero-point Energies -667.853569 Eh
Sum of electronic and thermal Energies -667.838921 Eh
Sum of electronic and thermal Enthalpies -667.837977 Eh
Sum of electronic and thermal Free Energies -667.898486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 -1.5413 -0.1846 1.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9216 -106.4082 -112.8703 4.6894 -3.3746 1.1785

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