GENERAL INFO

Title: 000011372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -398.119744460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2762 0.6450 0.0000 2.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0011 -63.0904 -78.8624 -2.2981 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -398.119809419 Eh
Zero-point correction 0.134972 Eh
Thermal correction to Energy 0.143424 Eh
Thermal correction to Enthalpy 0.144368 Eh
Thermal correction to Gibbs Free Energy 0.100305 Eh
Sum of electronic and zero-point Energies -397.984838 Eh
Sum of electronic and thermal Energies -397.976386 Eh
Sum of electronic and thermal Enthalpies -397.975441 Eh
Sum of electronic and thermal Free Energies -398.019504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3353 0.3808 0.0000 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3012 -62.6133 -78.8629 0.5941 -0.0001 0.0003

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