GENERAL INFO

Title: 000222774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22ClNO
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: -1287.92252263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7780 0.9865 -0.8000 1.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1547 -140.2009 -125.9433 -6.5752 1.8121 6.4347

JOB |

Energies

Energy Value Units
SCF Done: -1287.92254075 Eh
Zero-point correction 0.355420 Eh
Thermal correction to Energy 0.376570 Eh
Thermal correction to Enthalpy 0.377514 Eh
Thermal correction to Gibbs Free Energy 0.301810 Eh
Sum of electronic and zero-point Energies -1287.567121 Eh
Sum of electronic and thermal Energies -1287.545971 Eh
Sum of electronic and thermal Enthalpies -1287.545027 Eh
Sum of electronic and thermal Free Energies -1287.620730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2967 -0.6389 -0.3606 1.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0168 -132.7826 -123.4134 -6.8863 1.0569 1.0666

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