GENERAL INFO

Title: 000128348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 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: -1210.40647056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7625 0.7231 0.2453 2.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7408 -119.3644 -121.2349 -1.7850 -7.8219 -2.1605

JOB |

Energies

Energy Value Units
SCF Done: -1210.40646672 Eh
Zero-point correction 0.311013 Eh
Thermal correction to Energy 0.327622 Eh
Thermal correction to Enthalpy 0.328567 Eh
Thermal correction to Gibbs Free Energy 0.265289 Eh
Sum of electronic and zero-point Energies -1210.095454 Eh
Sum of electronic and thermal Energies -1210.078844 Eh
Sum of electronic and thermal Enthalpies -1210.077900 Eh
Sum of electronic and thermal Free Energies -1210.141178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7649 -0.7112 -0.2525 2.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0996 -119.6210 -121.0098 2.0759 7.6099 -2.2868

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