GENERAL INFO

Title: 000257464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Br2NO
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: -735.152331654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8098 -0.1378 2.8220 4.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2733 -131.8439 -124.1105 2.0433 1.2233 -4.9050

JOB |

Energies

Energy Value Units
SCF Done: -735.152339171 Eh
Zero-point correction 0.240835 Eh
Thermal correction to Energy 0.257914 Eh
Thermal correction to Enthalpy 0.258858 Eh
Thermal correction to Gibbs Free Energy 0.191747 Eh
Sum of electronic and zero-point Energies -734.911504 Eh
Sum of electronic and thermal Energies -734.894425 Eh
Sum of electronic and thermal Enthalpies -734.893481 Eh
Sum of electronic and thermal Free Energies -734.960593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1742 0.4133 -2.2144 4.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9171 -132.6076 -122.8892 -1.9511 6.1410 4.0750

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