GENERAL INFO

Title: 000052108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 N 4 O 2
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: -1832.54512347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1767 2.3014 0.2791 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9591 -151.5847 -147.4680 5.5240 -0.3587 0.2572

JOB |

Energies

Energy Value Units
SCF Done: -1832.54513083 Eh
Zero-point correction 0.311978 Eh
Thermal correction to Energy 0.334390 Eh
Thermal correction to Enthalpy 0.335334 Eh
Thermal correction to Gibbs Free Energy 0.256780 Eh
Sum of electronic and zero-point Energies -1832.233153 Eh
Sum of electronic and thermal Energies -1832.210741 Eh
Sum of electronic and thermal Enthalpies -1832.209797 Eh
Sum of electronic and thermal Free Energies -1832.288351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2335 2.2283 -0.3956 3.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2651 -152.1717 -147.8184 5.6859 -2.3844 1.1803

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