GENERAL INFO

Title: 000219243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2N
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: -1512.81214738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2656 0.2805 0.1242 4.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9688 -103.6849 -117.8891 -1.3237 0.1502 -2.3151

JOB |

Energies

Energy Value Units
SCF Done: -1512.81215296 Eh
Zero-point correction 0.188013 Eh
Thermal correction to Energy 0.201833 Eh
Thermal correction to Enthalpy 0.202778 Eh
Thermal correction to Gibbs Free Energy 0.145859 Eh
Sum of electronic and zero-point Energies -1512.624140 Eh
Sum of electronic and thermal Energies -1512.610320 Eh
Sum of electronic and thermal Enthalpies -1512.609375 Eh
Sum of electronic and thermal Free Energies -1512.666294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2708 0.1990 -0.0982 4.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4198 -103.6422 -117.9400 1.6524 0.1116 2.1627

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