GENERAL INFO

Title: 000090538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 2 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: -731.831155151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1777 -0.5675 2.7535 2.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9450 -117.2687 -124.6694 14.6744 4.3800 2.6471

JOB |

Energies

Energy Value Units
SCF Done: -731.831214433 Eh
Zero-point correction 0.187427 Eh
Thermal correction to Energy 0.204017 Eh
Thermal correction to Enthalpy 0.204962 Eh
Thermal correction to Gibbs Free Energy 0.139577 Eh
Sum of electronic and zero-point Energies -731.643788 Eh
Sum of electronic and thermal Energies -731.627197 Eh
Sum of electronic and thermal Enthalpies -731.626253 Eh
Sum of electronic and thermal Free Energies -731.691637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1908 0.0947 2.8087 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7409 -112.1736 -125.2140 15.1163 -3.4631 1.6993

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