GENERAL INFO

Title: 000258748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Br2NO
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: -694.770424944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6868 -1.8395 -0.1417 3.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8681 -122.6422 -126.8654 -9.9329 -0.8378 0.4555

JOB |

Energies

Energy Value Units
SCF Done: -694.770424503 Eh
Zero-point correction 0.190482 Eh
Thermal correction to Energy 0.205882 Eh
Thermal correction to Enthalpy 0.206826 Eh
Thermal correction to Gibbs Free Energy 0.145556 Eh
Sum of electronic and zero-point Energies -694.579943 Eh
Sum of electronic and thermal Energies -694.564543 Eh
Sum of electronic and thermal Enthalpies -694.563598 Eh
Sum of electronic and thermal Free Energies -694.624868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7132 1.8059 0.0092 3.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4958 -119.7774 -126.9097 -12.3602 -0.0053 0.0451

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