GENERAL INFO

Title: 000019419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 N 1
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: -1550.81498965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1843 3.3440 0.1483 3.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0273 -115.3512 -122.1188 3.3241 -0.3670 -2.1322

JOB |

Energies

Energy Value Units
SCF Done: -1550.81498963 Eh
Zero-point correction 0.190426 Eh
Thermal correction to Energy 0.206132 Eh
Thermal correction to Enthalpy 0.207076 Eh
Thermal correction to Gibbs Free Energy 0.144686 Eh
Sum of electronic and zero-point Energies -1550.624564 Eh
Sum of electronic and thermal Energies -1550.608858 Eh
Sum of electronic and thermal Enthalpies -1550.607914 Eh
Sum of electronic and thermal Free Energies -1550.670304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1762 -3.3431 -0.1749 3.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0191 -116.0705 -122.1622 -3.3257 0.5318 -2.0148

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