GENERAL INFO

Title: 000129400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 N 2 O 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: -1841.81638103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4309 1.4720 2.4596 7.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7035 -150.4967 -155.6885 -6.7483 0.5968 2.2051

JOB |

Energies

Energy Value Units
SCF Done: -1841.81631237 Eh
Zero-point correction 0.392017 Eh
Thermal correction to Energy 0.414806 Eh
Thermal correction to Enthalpy 0.415751 Eh
Thermal correction to Gibbs Free Energy 0.338286 Eh
Sum of electronic and zero-point Energies -1841.424295 Eh
Sum of electronic and thermal Energies -1841.401506 Eh
Sum of electronic and thermal Enthalpies -1841.400562 Eh
Sum of electronic and thermal Free Energies -1841.478027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5452 -0.5858 2.5321 7.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6906 -150.2236 -155.0992 -4.6004 -1.1371 -3.0070

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