GENERAL INFO

Title: 000247663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20Cl2N2O2
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: -1762.41357682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8387 -1.1352 1.1151 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6991 -152.1221 -136.2476 -5.4452 3.2283 1.8226

JOB |

Energies

Energy Value Units
SCF Done: -1762.41352226 Eh
Zero-point correction 0.330123 Eh
Thermal correction to Energy 0.351885 Eh
Thermal correction to Enthalpy 0.352830 Eh
Thermal correction to Gibbs Free Energy 0.275689 Eh
Sum of electronic and zero-point Energies -1762.083400 Eh
Sum of electronic and thermal Energies -1762.061637 Eh
Sum of electronic and thermal Enthalpies -1762.060693 Eh
Sum of electronic and thermal Free Energies -1762.137833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7960 -1.1245 -1.1564 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4465 -151.0469 -136.4606 6.1899 4.1296 -2.1358

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