GENERAL INFO

Title: 000269172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrNO2
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: -872.482409150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9765 0.9782 0.6898 1.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8758 -120.2000 -131.4270 -4.5677 -9.2164 -6.5365

JOB |

Energies

Energy Value Units
SCF Done: -872.482400545 Eh
Zero-point correction 0.242253 Eh
Thermal correction to Energy 0.260223 Eh
Thermal correction to Enthalpy 0.261167 Eh
Thermal correction to Gibbs Free Energy 0.194451 Eh
Sum of electronic and zero-point Energies -872.240147 Eh
Sum of electronic and thermal Energies -872.222177 Eh
Sum of electronic and thermal Enthalpies -872.221233 Eh
Sum of electronic and thermal Free Energies -872.287949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8986 0.5218 -1.1430 1.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1625 -117.5539 -131.1189 -0.3766 -12.2672 1.1625

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