GENERAL INFO

Title: 000057800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 Br 1 N 1 O 2
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: -1066.29470244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0749 -0.6660 -1.2234 1.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4199 -134.1688 -158.2926 13.5573 7.2973 -3.7036

JOB |

Energies

Energy Value Units
SCF Done: -1066.29448683 Eh
Zero-point correction 0.338535 Eh
Thermal correction to Energy 0.360585 Eh
Thermal correction to Enthalpy 0.361530 Eh
Thermal correction to Gibbs Free Energy 0.283055 Eh
Sum of electronic and zero-point Energies -1065.955952 Eh
Sum of electronic and thermal Energies -1065.933901 Eh
Sum of electronic and thermal Enthalpies -1065.932957 Eh
Sum of electronic and thermal Free Energies -1066.011432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3091 0.8283 1.0796 1.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6827 -132.0926 -155.0606 -10.3603 -4.1650 -4.9040

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