GENERAL INFO

Title: 000269314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N2O2
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: -1723.18398784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5370 4.8690 3.2844 6.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2729 -131.9576 -129.1521 -24.3729 -8.4008 0.0319

JOB |

Energies

Energy Value Units
SCF Done: -1723.18397004 Eh
Zero-point correction 0.299465 Eh
Thermal correction to Energy 0.321218 Eh
Thermal correction to Enthalpy 0.322162 Eh
Thermal correction to Gibbs Free Energy 0.242408 Eh
Sum of electronic and zero-point Energies -1722.884505 Eh
Sum of electronic and thermal Energies -1722.862752 Eh
Sum of electronic and thermal Enthalpies -1722.861808 Eh
Sum of electronic and thermal Free Energies -1722.941562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5599 4.8981 3.2302 6.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6944 -129.7268 -132.3829 18.6817 23.1114 -0.9830

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