GENERAL INFO

Title: 000292192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14BrN
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: -875.580626247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6724 -3.2761 -0.6719 3.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3816 -137.6467 -139.2277 -2.9295 6.4762 -14.4892

JOB |

Energies

Energy Value Units
SCF Done: -875.580578708 Eh
Zero-point correction 0.280258 Eh
Thermal correction to Energy 0.298858 Eh
Thermal correction to Enthalpy 0.299802 Eh
Thermal correction to Gibbs Free Energy 0.230542 Eh
Sum of electronic and zero-point Energies -875.300320 Eh
Sum of electronic and thermal Energies -875.281721 Eh
Sum of electronic and thermal Enthalpies -875.280777 Eh
Sum of electronic and thermal Free Energies -875.350037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5286 3.1620 1.2815 3.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1311 -137.6476 -137.5904 -5.7465 -0.8837 -15.0535

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