GENERAL INFO

Title: 000222122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24ClNO
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: -1327.17298560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7234 -1.2297 -0.1552 1.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6927 -147.8314 -132.8730 6.0403 2.1327 -6.1639

JOB |

Energies

Energy Value Units
SCF Done: -1327.17293061 Eh
Zero-point correction 0.383490 Eh
Thermal correction to Energy 0.405910 Eh
Thermal correction to Enthalpy 0.406854 Eh
Thermal correction to Gibbs Free Energy 0.327103 Eh
Sum of electronic and zero-point Energies -1326.789440 Eh
Sum of electronic and thermal Energies -1326.767021 Eh
Sum of electronic and thermal Enthalpies -1326.766076 Eh
Sum of electronic and thermal Free Energies -1326.845828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3155 -0.5650 0.0831 1.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6307 -138.6220 -131.3377 6.9948 2.5284 -2.3096

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