GENERAL INFO

Title: 000004986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 Cl 1 N 6
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: -1565.38150122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2026 0.2854 0.1685 4.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6686 -153.8536 -173.1623 4.6773 0.0258 -0.0949

JOB |

Energies

Energy Value Units
SCF Done: -1565.38151095 Eh
Zero-point correction 0.444870 Eh
Thermal correction to Energy 0.472558 Eh
Thermal correction to Enthalpy 0.473502 Eh
Thermal correction to Gibbs Free Energy 0.383408 Eh
Sum of electronic and zero-point Energies -1564.936641 Eh
Sum of electronic and thermal Energies -1564.908953 Eh
Sum of electronic and thermal Enthalpies -1564.908009 Eh
Sum of electronic and thermal Free Energies -1564.998103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1899 0.4483 -0.1419 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2681 -153.6807 -173.1089 -4.3446 -0.3677 1.1544

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