GENERAL INFO

Title: 000223169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26ClN3O
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: -1399.68757707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6674 -0.6569 -1.6216 5.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6924 -145.3749 -135.6575 -4.0486 11.4973 -0.8969

JOB |

Energies

Energy Value Units
SCF Done: -1399.68760313 Eh
Zero-point correction 0.410677 Eh
Thermal correction to Energy 0.435321 Eh
Thermal correction to Enthalpy 0.436266 Eh
Thermal correction to Gibbs Free Energy 0.352258 Eh
Sum of electronic and zero-point Energies -1399.276926 Eh
Sum of electronic and thermal Energies -1399.252282 Eh
Sum of electronic and thermal Enthalpies -1399.251338 Eh
Sum of electronic and thermal Free Energies -1399.335346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5209 -0.9996 -1.9241 5.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1114 -144.9169 -139.3913 -1.6753 16.6500 2.1636

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