GENERAL INFO

Title: 000266860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClN
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: -1208.01849628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6450 0.0479 0.3651 2.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1891 -110.3434 -122.3998 -0.2006 -1.3478 -1.3846

JOB |

Energies

Energy Value Units
SCF Done: -1208.01847614 Eh
Zero-point correction 0.263631 Eh
Thermal correction to Energy 0.280030 Eh
Thermal correction to Enthalpy 0.280974 Eh
Thermal correction to Gibbs Free Energy 0.217771 Eh
Sum of electronic and zero-point Energies -1207.754845 Eh
Sum of electronic and thermal Energies -1207.738446 Eh
Sum of electronic and thermal Enthalpies -1207.737502 Eh
Sum of electronic and thermal Free Energies -1207.800705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6703 -0.0010 -0.0033 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3929 -110.1915 -122.3424 -0.0082 -0.0219 -0.2791

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