GENERAL INFO

Title: 000190581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -569.973241493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1579 -3.7038 -2.0003 4.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6675 -91.2900 -100.8581 2.4348 -8.2893 -3.0552

JOB |

Energies

Energy Value Units
SCF Done: -569.973243257 Eh
Zero-point correction 0.215018 Eh
Thermal correction to Energy 0.227014 Eh
Thermal correction to Enthalpy 0.227958 Eh
Thermal correction to Gibbs Free Energy 0.175713 Eh
Sum of electronic and zero-point Energies -569.758225 Eh
Sum of electronic and thermal Energies -569.746230 Eh
Sum of electronic and thermal Enthalpies -569.745285 Eh
Sum of electronic and thermal Free Energies -569.797531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 3.8524 1.4080 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3084 -91.9485 -97.5108 -5.6594 7.6026 -2.2029

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