GENERAL INFO

Title: 000170579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 N 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: -378.494303804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3883 -2.4633 0.0565 2.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5299 -66.1559 -74.1291 -4.8716 -0.0567 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -378.494294099 Eh
Zero-point correction 0.159498 Eh
Thermal correction to Energy 0.170322 Eh
Thermal correction to Enthalpy 0.171266 Eh
Thermal correction to Gibbs Free Energy 0.122562 Eh
Sum of electronic and zero-point Energies -378.334796 Eh
Sum of electronic and thermal Energies -378.323972 Eh
Sum of electronic and thermal Enthalpies -378.323028 Eh
Sum of electronic and thermal Free Energies -378.371732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5786 1.9312 0.0533 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9624 -56.7676 -74.1290 -1.4957 0.0895 -0.0568

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