GENERAL INFO

Title: 000248699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN3O
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: -1279.53770682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1085 4.1619 -0.5879 6.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6521 -129.9675 -125.9791 0.1540 0.7484 1.6985

JOB |

Energies

Energy Value Units
SCF Done: -1279.53778730 Eh
Zero-point correction 0.284846 Eh
Thermal correction to Energy 0.302174 Eh
Thermal correction to Enthalpy 0.303118 Eh
Thermal correction to Gibbs Free Energy 0.237488 Eh
Sum of electronic and zero-point Energies -1279.252941 Eh
Sum of electronic and thermal Energies -1279.235613 Eh
Sum of electronic and thermal Enthalpies -1279.234669 Eh
Sum of electronic and thermal Free Energies -1279.300299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0490 -4.2653 -0.2847 6.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1645 -128.6220 -125.8106 -0.2205 -0.3045 -1.5218

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