GENERAL INFO

Title: 000169526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1474.69971365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1534 -0.0030 -1.2156 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6589 -102.5227 -112.0619 -0.0020 -3.6529 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -1474.69971365 Eh
Zero-point correction 0.178480 Eh
Thermal correction to Energy 0.190990 Eh
Thermal correction to Enthalpy 0.191935 Eh
Thermal correction to Gibbs Free Energy 0.137828 Eh
Sum of electronic and zero-point Energies -1474.521234 Eh
Sum of electronic and thermal Energies -1474.508723 Eh
Sum of electronic and thermal Enthalpies -1474.507779 Eh
Sum of electronic and thermal Free Energies -1474.561886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1537 0.0033 1.2150 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5988 -102.5227 -112.2373 0.0081 4.0827 -0.0213

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