GENERAL INFO

Title: 000268970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163986
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: -453.404439229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1588 3.6766 -0.0002 4.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4713 -73.2604 -83.0512 -7.0689 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -453.404436661 Eh
Zero-point correction 0.150204 Eh
Thermal correction to Energy 0.160212 Eh
Thermal correction to Enthalpy 0.161156 Eh
Thermal correction to Gibbs Free Energy 0.113738 Eh
Sum of electronic and zero-point Energies -453.254232 Eh
Sum of electronic and thermal Energies -453.244224 Eh
Sum of electronic and thermal Enthalpies -453.243280 Eh
Sum of electronic and thermal Free Energies -453.290699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9398 2.8240 0.0002 4.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7033 -69.9254 -83.0512 2.5439 -0.0001 0.0005

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