GENERAL INFO

Title: 000011692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Br 1
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: -745.385881809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0528 0.0524 3.1861 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8202 -111.9968 -132.2470 -0.0270 -0.3574 -0.3131

JOB |

Energies

Energy Value Units
SCF Done: -745.385862210 Eh
Zero-point correction 0.275065 Eh
Thermal correction to Energy 0.291939 Eh
Thermal correction to Enthalpy 0.292883 Eh
Thermal correction to Gibbs Free Energy 0.228438 Eh
Sum of electronic and zero-point Energies -745.110797 Eh
Sum of electronic and thermal Energies -745.093924 Eh
Sum of electronic and thermal Enthalpies -745.092979 Eh
Sum of electronic and thermal Free Energies -745.157424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 0.0058 -3.1870 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9386 -111.8660 -129.2433 0.0842 -0.0817 0.0588

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