GENERAL INFO

Title: 000262002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrCl2N
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: -1375.73288015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4753 0.0003 0.0001 1.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7806 -119.0233 -106.7360 -0.0025 0.0310 1.5441

JOB |

Energies

Energy Value Units
SCF Done: -1375.73288348 Eh
Zero-point correction 0.199682 Eh
Thermal correction to Energy 0.214543 Eh
Thermal correction to Enthalpy 0.215487 Eh
Thermal correction to Gibbs Free Energy 0.153728 Eh
Sum of electronic and zero-point Energies -1375.533202 Eh
Sum of electronic and thermal Energies -1375.518340 Eh
Sum of electronic and thermal Enthalpies -1375.517396 Eh
Sum of electronic and thermal Free Energies -1375.579156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4752 -0.0007 0.0018 1.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3800 -118.9994 -106.7599 0.0036 -0.0113 1.6368

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