GENERAL INFO

Title: 000089936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57721
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: -1348.21591295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7676 -1.3222 -0.2761 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3802 -171.7095 -163.1674 1.2316 0.3588 4.2793

JOB |

Energies

Energy Value Units
SCF Done: -1348.21600134 Eh
Zero-point correction 0.291383 Eh
Thermal correction to Energy 0.314175 Eh
Thermal correction to Enthalpy 0.315119 Eh
Thermal correction to Gibbs Free Energy 0.232421 Eh
Sum of electronic and zero-point Energies -1347.924618 Eh
Sum of electronic and thermal Energies -1347.901827 Eh
Sum of electronic and thermal Enthalpies -1347.900882 Eh
Sum of electronic and thermal Free Energies -1347.983580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7161 1.3025 -0.4513 1.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2246 -172.7535 -162.2325 -0.5408 0.3158 -3.0520

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