GENERAL INFO

Title: 000215278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28ClNO
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: -1291.50699857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1685 -0.0317 3.5893 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1872 -130.6506 -131.0924 3.2319 -10.4316 -7.9735

JOB |

Energies

Energy Value Units
SCF Done: -1291.50688514 Eh
Zero-point correction 0.422906 Eh
Thermal correction to Energy 0.445807 Eh
Thermal correction to Enthalpy 0.446752 Eh
Thermal correction to Gibbs Free Energy 0.368538 Eh
Sum of electronic and zero-point Energies -1291.083980 Eh
Sum of electronic and thermal Energies -1291.061078 Eh
Sum of electronic and thermal Enthalpies -1291.060134 Eh
Sum of electronic and thermal Free Energies -1291.138347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0240 3.5175 -0.9137 3.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7852 -134.0698 -128.1112 9.7997 -6.3419 -6.3589

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