GENERAL INFO

Title: 000144642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -568.724821952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7784 -2.7984 0.4610 2.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6954 -97.3315 -93.2403 -1.6369 -4.0553 -2.0171

JOB |

Energies

Energy Value Units
SCF Done: -568.724821378 Eh
Zero-point correction 0.188499 Eh
Thermal correction to Energy 0.201298 Eh
Thermal correction to Enthalpy 0.202243 Eh
Thermal correction to Gibbs Free Energy 0.146992 Eh
Sum of electronic and zero-point Energies -568.536322 Eh
Sum of electronic and thermal Energies -568.523523 Eh
Sum of electronic and thermal Enthalpies -568.522579 Eh
Sum of electronic and thermal Free Energies -568.577829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7562 -1.4252 -2.4588 2.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5442 -94.8179 -93.5151 5.1320 -1.8122 -1.3045

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