GENERAL INFO

Title: 000086250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 N 4 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: -1757.33554715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1951 2.5653 1.5689 6.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5966 -135.0756 -139.7471 3.2038 -12.1247 -5.1044

JOB |

Energies

Energy Value Units
SCF Done: -1757.33556389 Eh
Zero-point correction 0.308750 Eh
Thermal correction to Energy 0.328950 Eh
Thermal correction to Enthalpy 0.329895 Eh
Thermal correction to Gibbs Free Energy 0.257111 Eh
Sum of electronic and zero-point Energies -1757.026814 Eh
Sum of electronic and thermal Energies -1757.006614 Eh
Sum of electronic and thermal Enthalpies -1757.005669 Eh
Sum of electronic and thermal Free Energies -1757.078453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2564 -2.3180 -1.7389 6.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9454 -133.7489 -140.4967 -1.4891 12.5135 -4.9789

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