GENERAL INFO

Title: 000272435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrN
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: -453.377299282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1289 0.0000 0.0001 1.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6557 -67.5486 -86.2866 -0.0002 0.0004 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -453.377299281 Eh
Zero-point correction 0.150247 Eh
Thermal correction to Energy 0.159351 Eh
Thermal correction to Enthalpy 0.160295 Eh
Thermal correction to Gibbs Free Energy 0.114421 Eh
Sum of electronic and zero-point Energies -453.227052 Eh
Sum of electronic and thermal Energies -453.217948 Eh
Sum of electronic and thermal Enthalpies -453.217004 Eh
Sum of electronic and thermal Free Energies -453.262879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1289 0.0000 -0.0001 1.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9694 -67.5486 -86.2866 0.0000 0.0003 0.0009

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