GENERAL INFO

Title: 000181952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 N 3 O 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: -829.411907974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4111 -1.4913 0.0875 2.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3847 -106.2754 -132.3260 14.3155 -0.4806 -0.8173

JOB |

Energies

Energy Value Units
SCF Done: -829.411972210 Eh
Zero-point correction 0.217621 Eh
Thermal correction to Energy 0.233539 Eh
Thermal correction to Enthalpy 0.234483 Eh
Thermal correction to Gibbs Free Energy 0.172696 Eh
Sum of electronic and zero-point Energies -829.194351 Eh
Sum of electronic and thermal Energies -829.178433 Eh
Sum of electronic and thermal Enthalpies -829.177489 Eh
Sum of electronic and thermal Free Energies -829.239276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6122 1.2736 -0.0004 2.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9295 -101.9214 -132.3507 -9.1965 -0.0070 -0.0081

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