GENERAL INFO

Title: 000031843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1342.97438893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3899 -1.2414 3.1094 4.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8546 -129.4099 -138.7173 -0.3387 -0.2207 -4.2471

JOB |

Energies

Energy Value Units
SCF Done: -1342.97436110 Eh
Zero-point correction 0.359697 Eh
Thermal correction to Energy 0.379718 Eh
Thermal correction to Enthalpy 0.380663 Eh
Thermal correction to Gibbs Free Energy 0.310652 Eh
Sum of electronic and zero-point Energies -1342.614664 Eh
Sum of electronic and thermal Energies -1342.594643 Eh
Sum of electronic and thermal Enthalpies -1342.593698 Eh
Sum of electronic and thermal Free Energies -1342.663710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3790 1.4897 3.0076 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1100 -129.9605 -138.5054 -3.1259 1.1511 5.1206

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