GENERAL INFO

Title: 000020379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 1 N 7
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: -1543.32508214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6234 -4.2998 0.3819 5.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7718 -151.9577 -168.3911 35.8273 -4.1121 1.9726

JOB |

Energies

Energy Value Units
SCF Done: -1543.32509548 Eh
Zero-point correction 0.425406 Eh
Thermal correction to Energy 0.452150 Eh
Thermal correction to Enthalpy 0.453094 Eh
Thermal correction to Gibbs Free Energy 0.365452 Eh
Sum of electronic and zero-point Energies -1542.899689 Eh
Sum of electronic and thermal Energies -1542.872945 Eh
Sum of electronic and thermal Enthalpies -1542.872001 Eh
Sum of electronic and thermal Free Energies -1542.959643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8908 4.0742 -0.1701 5.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1387 -145.3863 -167.7367 36.0628 3.0359 0.2425

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