GENERAL INFO

Title: 000270178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10BrCl2NO
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: -1716.07452242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3429 0.0453 -0.3004 0.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5820 -154.5850 -158.3240 0.5644 -1.1844 -1.0772

JOB |

Energies

Energy Value Units
SCF Done: -1716.07449911 Eh
Zero-point correction 0.219734 Eh
Thermal correction to Energy 0.239094 Eh
Thermal correction to Enthalpy 0.240038 Eh
Thermal correction to Gibbs Free Energy 0.167289 Eh
Sum of electronic and zero-point Energies -1715.854765 Eh
Sum of electronic and thermal Energies -1715.835405 Eh
Sum of electronic and thermal Enthalpies -1715.834461 Eh
Sum of electronic and thermal Free Energies -1715.907210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3082 0.1620 -0.2982 0.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4342 -154.2007 -158.8246 -2.3255 0.7449 0.0910

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