GENERAL INFO

Title: 000089935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 2 Cl 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: -1348.21446919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3902 0.0608 0.3516 0.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6099 -176.9649 -163.7416 -8.7429 5.9843 -0.4137

JOB |

Energies

Energy Value Units
SCF Done: -1348.21444263 Eh
Zero-point correction 0.291202 Eh
Thermal correction to Energy 0.314027 Eh
Thermal correction to Enthalpy 0.314971 Eh
Thermal correction to Gibbs Free Energy 0.231889 Eh
Sum of electronic and zero-point Energies -1347.923241 Eh
Sum of electronic and thermal Energies -1347.900416 Eh
Sum of electronic and thermal Enthalpies -1347.899472 Eh
Sum of electronic and thermal Free Energies -1347.982554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3863 -0.0668 0.3542 0.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3710 -176.0937 -163.6984 -10.0902 -5.1355 0.9270

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