GENERAL INFO

Title: 000269141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl2N
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: -1629.36632833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2502 -1.8000 -4.5495 5.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9899 -121.8147 -130.3219 -13.4211 -5.3004 -0.0675

JOB |

Energies

Energy Value Units
SCF Done: -1629.36623938 Eh
Zero-point correction 0.248170 Eh
Thermal correction to Energy 0.265490 Eh
Thermal correction to Enthalpy 0.266434 Eh
Thermal correction to Gibbs Free Energy 0.200074 Eh
Sum of electronic and zero-point Energies -1629.118070 Eh
Sum of electronic and thermal Energies -1629.100750 Eh
Sum of electronic and thermal Enthalpies -1629.099806 Eh
Sum of electronic and thermal Free Energies -1629.166166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 4.9457 -0.0905 5.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4059 -127.9682 -124.7000 11.4422 -13.2384 -0.8621

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