GENERAL INFO

Title: 000238951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrNO3
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: -794.097006446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4259 -1.4808 -0.1404 3.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7304 -112.7243 -114.8787 -18.1243 0.6123 4.1781

JOB |

Energies

Energy Value Units
SCF Done: -794.096973288 Eh
Zero-point correction 0.200929 Eh
Thermal correction to Energy 0.215850 Eh
Thermal correction to Enthalpy 0.216794 Eh
Thermal correction to Gibbs Free Energy 0.156252 Eh
Sum of electronic and zero-point Energies -793.896044 Eh
Sum of electronic and thermal Energies -793.881123 Eh
Sum of electronic and thermal Enthalpies -793.880179 Eh
Sum of electronic and thermal Free Energies -793.940721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3469 1.6556 0.0672 3.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2236 -116.4226 -115.1634 20.2674 -0.8649 4.1880

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