GENERAL INFO

Title: 000032540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 2 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: -1635.30390410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5362 -2.3102 1.0474 2.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7224 -131.0343 -136.3267 3.8302 -2.0463 -1.4668

JOB |

Energies

Energy Value Units
SCF Done: -1635.30394005 Eh
Zero-point correction 0.359776 Eh
Thermal correction to Energy 0.379887 Eh
Thermal correction to Enthalpy 0.380831 Eh
Thermal correction to Gibbs Free Energy 0.310318 Eh
Sum of electronic and zero-point Energies -1634.944164 Eh
Sum of electronic and thermal Energies -1634.924053 Eh
Sum of electronic and thermal Enthalpies -1634.923109 Eh
Sum of electronic and thermal Free Energies -1634.993622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6375 -2.2583 -1.0065 2.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1235 -130.4086 -135.9976 -2.6185 -1.3725 1.9854

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