GENERAL INFO

Title: 000250056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN4O
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: -1295.57434614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2089 0.9249 -0.0128 7.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5526 -111.1272 -127.4881 4.7508 -0.4332 1.6841

JOB |

Energies

Energy Value Units
SCF Done: -1295.57429879 Eh
Zero-point correction 0.268536 Eh
Thermal correction to Energy 0.288118 Eh
Thermal correction to Enthalpy 0.289062 Eh
Thermal correction to Gibbs Free Energy 0.218566 Eh
Sum of electronic and zero-point Energies -1295.305763 Eh
Sum of electronic and thermal Energies -1295.286181 Eh
Sum of electronic and thermal Enthalpies -1295.285237 Eh
Sum of electronic and thermal Free Energies -1295.355733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1522 -1.2880 0.1069 7.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9216 -110.9498 -127.5850 -2.2915 0.2192 1.1071

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