GENERAL INFO

Title: 000147556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Br 1 N 1 O 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: -1025.93171376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1484 3.0628 -0.1598 3.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7675 -157.0477 -155.2165 -11.7678 -1.5289 3.6023

JOB |

Energies

Energy Value Units
SCF Done: -1025.93177629 Eh
Zero-point correction 0.289116 Eh
Thermal correction to Energy 0.308913 Eh
Thermal correction to Enthalpy 0.309857 Eh
Thermal correction to Gibbs Free Energy 0.238836 Eh
Sum of electronic and zero-point Energies -1025.642660 Eh
Sum of electronic and thermal Energies -1025.622864 Eh
Sum of electronic and thermal Enthalpies -1025.621920 Eh
Sum of electronic and thermal Free Energies -1025.692940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9149 -3.2133 0.1761 3.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0705 -154.5264 -155.3690 8.7313 1.0373 3.2791

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