GENERAL INFO

Title: 000125655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 2 N 2 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: -1726.48314788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1582 -1.2742 1.5670 2.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1368 -134.8900 -134.6331 12.7506 7.1383 1.5172

JOB |

Energies

Energy Value Units
SCF Done: -1726.48309068 Eh
Zero-point correction 0.351059 Eh
Thermal correction to Energy 0.373194 Eh
Thermal correction to Enthalpy 0.374138 Eh
Thermal correction to Gibbs Free Energy 0.298763 Eh
Sum of electronic and zero-point Energies -1726.132032 Eh
Sum of electronic and thermal Energies -1726.109897 Eh
Sum of electronic and thermal Enthalpies -1726.108953 Eh
Sum of electronic and thermal Free Energies -1726.184328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2767 -1.0995 1.6791 2.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4195 -134.9056 -133.9605 13.8634 3.4776 2.4030

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