GENERAL INFO

Title: 000083822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 3 N 3
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: -2243.32279118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1875 -6.2090 4.6226 8.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4489 -165.7956 -167.6209 -0.4907 4.4168 -2.3178

JOB |

Energies

Energy Value Units
SCF Done: -2243.32278423 Eh
Zero-point correction 0.389140 Eh
Thermal correction to Energy 0.414723 Eh
Thermal correction to Enthalpy 0.415667 Eh
Thermal correction to Gibbs Free Energy 0.327748 Eh
Sum of electronic and zero-point Energies -2242.933644 Eh
Sum of electronic and thermal Energies -2242.908061 Eh
Sum of electronic and thermal Enthalpies -2242.907117 Eh
Sum of electronic and thermal Free Energies -2242.995036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2071 6.6396 -3.9591 8.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3906 -161.2315 -167.8801 2.8964 -2.4820 -3.0135

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