GENERAL INFO

Title: 000049431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1212.79357578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 -1.9649 1.8220 2.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0240 -142.5393 -119.1692 -8.1420 -1.8316 3.6550

JOB |

Energies

Energy Value Units
SCF Done: -1212.79349055 Eh
Zero-point correction 0.351589 Eh
Thermal correction to Energy 0.371724 Eh
Thermal correction to Enthalpy 0.372668 Eh
Thermal correction to Gibbs Free Energy 0.300103 Eh
Sum of electronic and zero-point Energies -1212.441902 Eh
Sum of electronic and thermal Energies -1212.421767 Eh
Sum of electronic and thermal Enthalpies -1212.420822 Eh
Sum of electronic and thermal Free Energies -1212.493387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3879 -2.0467 1.5665 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6389 -140.4544 -119.0445 -8.6634 -2.7484 0.6636

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