GENERAL INFO

Title: 000065613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1687.25920764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6668 0.6902 1.2575 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4956 -134.5180 -135.2883 2.1033 0.2354 -0.7585

JOB |

Energies

Energy Value Units
SCF Done: -1687.25915197 Eh
Zero-point correction 0.325597 Eh
Thermal correction to Energy 0.344590 Eh
Thermal correction to Enthalpy 0.345535 Eh
Thermal correction to Gibbs Free Energy 0.276645 Eh
Sum of electronic and zero-point Energies -1686.933555 Eh
Sum of electronic and thermal Energies -1686.914562 Eh
Sum of electronic and thermal Enthalpies -1686.913617 Eh
Sum of electronic and thermal Free Energies -1686.982507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6320 1.4742 0.2616 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6542 -136.1848 -133.9833 1.2733 -1.4749 -0.2228

Report data Creative Commons License
This HTML file Creative Commons License