GENERAL INFO

Title: 000032118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 1 N 2
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: -1268.03780751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2327 2.1394 -0.7240 2.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1232 -146.0288 -125.1640 -0.7352 4.9048 7.7531

JOB |

Energies

Energy Value Units
SCF Done: -1268.03774411 Eh
Zero-point correction 0.366794 Eh
Thermal correction to Energy 0.387257 Eh
Thermal correction to Enthalpy 0.388201 Eh
Thermal correction to Gibbs Free Energy 0.316092 Eh
Sum of electronic and zero-point Energies -1267.670950 Eh
Sum of electronic and thermal Energies -1267.650487 Eh
Sum of electronic and thermal Enthalpies -1267.649543 Eh
Sum of electronic and thermal Free Energies -1267.721653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 -2.2372 -0.3934 2.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7191 -146.0954 -124.4085 -4.1414 -5.5600 -3.8165

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