GENERAL INFO

Title: 000189256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Br 1 N 2
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: -625.198422971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1897 -3.6339 -0.2718 3.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4151 -103.4037 -97.5300 -6.2272 -8.1055 -1.6458

JOB |

Energies

Energy Value Units
SCF Done: -625.198432728 Eh
Zero-point correction 0.227566 Eh
Thermal correction to Energy 0.242437 Eh
Thermal correction to Enthalpy 0.243381 Eh
Thermal correction to Gibbs Free Energy 0.182677 Eh
Sum of electronic and zero-point Energies -624.970867 Eh
Sum of electronic and thermal Energies -624.955996 Eh
Sum of electronic and thermal Enthalpies -624.955051 Eh
Sum of electronic and thermal Free Energies -625.015756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0512 2.9937 1.2338 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4818 -96.6469 -97.6190 -4.6125 5.3054 -1.9854

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