GENERAL INFO

Title: 000285756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrN
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: -646.064612455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9006 0.9988 0.5216 5.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5672 -107.1052 -102.9433 1.5488 -2.7834 -0.7042

JOB |

Energies

Energy Value Units
SCF Done: -646.064646790 Eh
Zero-point correction 0.224908 Eh
Thermal correction to Energy 0.238903 Eh
Thermal correction to Enthalpy 0.239847 Eh
Thermal correction to Gibbs Free Energy 0.179918 Eh
Sum of electronic and zero-point Energies -645.839739 Eh
Sum of electronic and thermal Energies -645.825744 Eh
Sum of electronic and thermal Enthalpies -645.824800 Eh
Sum of electronic and thermal Free Energies -645.884729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9449 0.1713 0.8964 5.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8776 -105.9017 -103.5970 0.0386 -2.7284 -1.9128

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