GENERAL INFO

Title: 000150759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -666.925679665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5963 -1.6757 1.8599 2.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1061 -100.7982 -120.3474 -7.3441 9.8926 5.4207

JOB |

Energies

Energy Value Units
SCF Done: -666.925688980 Eh
Zero-point correction 0.221532 Eh
Thermal correction to Energy 0.234945 Eh
Thermal correction to Enthalpy 0.235890 Eh
Thermal correction to Gibbs Free Energy 0.179609 Eh
Sum of electronic and zero-point Energies -666.704157 Eh
Sum of electronic and thermal Energies -666.690744 Eh
Sum of electronic and thermal Enthalpies -666.689799 Eh
Sum of electronic and thermal Free Energies -666.746080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2166 1.2000 1.5704 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6637 -97.0083 -117.3494 -3.0861 -9.6443 -2.5346

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