GENERAL INFO

Title: 000259762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Br2N2O
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: -902.222185490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7635 0.7099 -2.5514 3.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7696 -156.2714 -147.4798 -1.5618 -0.5433 -2.2748

JOB |

Energies

Energy Value Units
SCF Done: -902.222185263 Eh
Zero-point correction 0.228940 Eh
Thermal correction to Energy 0.247650 Eh
Thermal correction to Enthalpy 0.248595 Eh
Thermal correction to Gibbs Free Energy 0.177588 Eh
Sum of electronic and zero-point Energies -901.993245 Eh
Sum of electronic and thermal Energies -901.974535 Eh
Sum of electronic and thermal Enthalpies -901.973591 Eh
Sum of electronic and thermal Free Energies -902.044597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5001 2.8990 0.0103 3.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7747 -147.4249 -156.9207 5.7597 0.0330 0.0335

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