GENERAL INFO

Title: 000034371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1249.89736675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7037 1.1215 -2.4107 4.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7229 -135.4906 -122.6173 3.3078 -1.6679 9.2880

JOB |

Energies

Energy Value Units
SCF Done: -1249.89731004 Eh
Zero-point correction 0.352692 Eh
Thermal correction to Energy 0.371834 Eh
Thermal correction to Enthalpy 0.372778 Eh
Thermal correction to Gibbs Free Energy 0.303245 Eh
Sum of electronic and zero-point Energies -1249.544618 Eh
Sum of electronic and thermal Energies -1249.525476 Eh
Sum of electronic and thermal Enthalpies -1249.524532 Eh
Sum of electronic and thermal Free Energies -1249.594065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6161 -1.7928 2.1203 4.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4731 -138.4158 -120.8426 -3.4622 -0.6733 7.9794

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