GENERAL INFO

Title: 000025904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 Cl 1 N 1 O 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: -1291.50709101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1948 -1.3972 -2.1102 3.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1457 -133.0016 -136.1552 12.7655 2.2829 -1.3674

JOB |

Energies

Energy Value Units
SCF Done: -1291.50708144 Eh
Zero-point correction 0.423276 Eh
Thermal correction to Energy 0.445714 Eh
Thermal correction to Enthalpy 0.446658 Eh
Thermal correction to Gibbs Free Energy 0.370199 Eh
Sum of electronic and zero-point Energies -1291.083805 Eh
Sum of electronic and thermal Energies -1291.061367 Eh
Sum of electronic and thermal Enthalpies -1291.060423 Eh
Sum of electronic and thermal Free Energies -1291.136882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8762 0.8491 -1.4937 3.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0886 -122.9054 -135.1149 -3.9001 -0.8732 1.0301

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