GENERAL INFO

Title: 000071272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Br 1 Cl 1 N 2 O 1
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: -1353.56829708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5463 -3.1839 0.4319 4.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5136 -160.3751 -146.5883 -7.2826 -5.4867 -0.0389

JOB |

Energies

Energy Value Units
SCF Done: -1353.56815938 Eh
Zero-point correction 0.318012 Eh
Thermal correction to Energy 0.339870 Eh
Thermal correction to Enthalpy 0.340815 Eh
Thermal correction to Gibbs Free Energy 0.264676 Eh
Sum of electronic and zero-point Energies -1353.250147 Eh
Sum of electronic and thermal Energies -1353.228289 Eh
Sum of electronic and thermal Enthalpies -1353.227345 Eh
Sum of electronic and thermal Free Energies -1353.303484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5102 -1.5711 0.3127 4.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8142 -155.3552 -147.1354 -8.2469 -5.3182 5.4524

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