GENERAL INFO

Title: 000282545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20Cl2N2O
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: -1649.20055277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4236 0.7730 -3.8107 3.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9141 -124.7341 -135.2993 2.2588 -16.2332 -12.2278

JOB |

Energies

Energy Value Units
SCF Done: -1649.20062197 Eh
Zero-point correction 0.318495 Eh
Thermal correction to Energy 0.339402 Eh
Thermal correction to Enthalpy 0.340346 Eh
Thermal correction to Gibbs Free Energy 0.264719 Eh
Sum of electronic and zero-point Energies -1648.882127 Eh
Sum of electronic and thermal Energies -1648.861220 Eh
Sum of electronic and thermal Enthalpies -1648.860276 Eh
Sum of electronic and thermal Free Energies -1648.935903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 0.1766 3.9073 3.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0273 -130.6990 -124.5050 2.7721 17.5857 -11.7619

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