GENERAL INFO

Title: 000258233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClN3O
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: -1317.61184553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8677 -3.8029 -0.3651 4.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7801 -127.2223 -138.2374 -4.9497 -3.5176 6.4811

JOB |

Energies

Energy Value Units
SCF Done: -1317.61188293 Eh
Zero-point correction 0.291151 Eh
Thermal correction to Energy 0.309115 Eh
Thermal correction to Enthalpy 0.310060 Eh
Thermal correction to Gibbs Free Energy 0.243272 Eh
Sum of electronic and zero-point Energies -1317.320732 Eh
Sum of electronic and thermal Energies -1317.302768 Eh
Sum of electronic and thermal Enthalpies -1317.301823 Eh
Sum of electronic and thermal Free Energies -1317.368611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5260 3.8692 -0.8858 4.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5991 -128.6484 -136.7468 -5.2150 4.5860 -7.2773

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