GENERAL INFO

Title: 000126058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65670
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: -1757.31053399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2650 0.8786 1.8739 5.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0769 -140.5517 -140.1014 -4.2796 -10.6015 -7.2087

JOB |

Energies

Energy Value Units
SCF Done: -1757.31052496 Eh
Zero-point correction 0.304889 Eh
Thermal correction to Energy 0.326716 Eh
Thermal correction to Enthalpy 0.327660 Eh
Thermal correction to Gibbs Free Energy 0.248615 Eh
Sum of electronic and zero-point Energies -1757.005635 Eh
Sum of electronic and thermal Energies -1756.983809 Eh
Sum of electronic and thermal Enthalpies -1756.982865 Eh
Sum of electronic and thermal Free Energies -1757.061910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2143 1.0526 1.9239 5.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6595 -138.4749 -141.1301 -3.8264 -13.1991 -5.9793

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