GENERAL INFO

Title: 000088333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -593.170273855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6371 2.5273 0.9241 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5058 -117.4808 -97.4107 -7.8991 1.6748 -4.5902

JOB |

Energies

Energy Value Units
SCF Done: -593.170259241 Eh
Zero-point correction 0.252830 Eh
Thermal correction to Energy 0.267420 Eh
Thermal correction to Enthalpy 0.268365 Eh
Thermal correction to Gibbs Free Energy 0.207562 Eh
Sum of electronic and zero-point Energies -592.917430 Eh
Sum of electronic and thermal Energies -592.902839 Eh
Sum of electronic and thermal Enthalpies -592.901895 Eh
Sum of electronic and thermal Free Energies -592.962697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5216 0.8447 -0.7608 2.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6718 -97.3603 -96.9578 3.7867 -0.7065 3.4003

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