GENERAL INFO

Title: 000269338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Br2N2O2
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: -1055.93705279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 2.1252 2.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3040 -160.4148 -175.7418 20.8925 0.0013 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1055.93705884 Eh
Zero-point correction 0.290346 Eh
Thermal correction to Energy 0.313368 Eh
Thermal correction to Enthalpy 0.314312 Eh
Thermal correction to Gibbs Free Energy 0.232074 Eh
Sum of electronic and zero-point Energies -1055.646713 Eh
Sum of electronic and thermal Energies -1055.623691 Eh
Sum of electronic and thermal Enthalpies -1055.622747 Eh
Sum of electronic and thermal Free Energies -1055.704985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -2.1251 2.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9882 -160.7309 -176.3233 -21.3093 -0.0013 0.0003

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