GENERAL INFO

Title: 000269155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrClN
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: -1182.76511242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1617 -1.7374 -4.5751 5.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3154 -124.8101 -132.9163 -13.4854 -6.7426 -0.2933

JOB |

Energies

Energy Value Units
SCF Done: -1182.76501582 Eh
Zero-point correction 0.247678 Eh
Thermal correction to Energy 0.265272 Eh
Thermal correction to Enthalpy 0.266216 Eh
Thermal correction to Gibbs Free Energy 0.198160 Eh
Sum of electronic and zero-point Energies -1182.517338 Eh
Sum of electronic and thermal Energies -1182.499744 Eh
Sum of electronic and thermal Enthalpies -1182.498799 Eh
Sum of electronic and thermal Free Energies -1182.566856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7681 4.9286 -0.6480 5.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7506 -130.7009 -126.5734 15.3300 -13.8095 0.4481

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