GENERAL INFO

Title: 000224952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28ClNO
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: -1253.46386891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 1.1159 0.0395 1.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4109 -126.7972 -132.4444 -5.4751 -2.2635 0.1805

JOB |

Energies

Energy Value Units
SCF Done: -1253.46385172 Eh
Zero-point correction 0.414203 Eh
Thermal correction to Energy 0.438195 Eh
Thermal correction to Enthalpy 0.439139 Eh
Thermal correction to Gibbs Free Energy 0.356645 Eh
Sum of electronic and zero-point Energies -1253.049649 Eh
Sum of electronic and thermal Energies -1253.025657 Eh
Sum of electronic and thermal Enthalpies -1253.024713 Eh
Sum of electronic and thermal Free Energies -1253.107206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0513 1.0376 -0.0044 1.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0090 -125.6393 -132.4686 4.8556 -2.1125 -0.0686

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