GENERAL INFO

Title: 000063849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 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: -1412.14528844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6561 7.4407 0.5997 7.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9099 -145.0135 -144.8942 5.4494 9.9288 -9.1516

JOB |

Energies

Energy Value Units
SCF Done: -1412.14522455 Eh
Zero-point correction 0.333579 Eh
Thermal correction to Energy 0.355087 Eh
Thermal correction to Enthalpy 0.356031 Eh
Thermal correction to Gibbs Free Energy 0.279919 Eh
Sum of electronic and zero-point Energies -1411.811646 Eh
Sum of electronic and thermal Energies -1411.790138 Eh
Sum of electronic and thermal Enthalpies -1411.789193 Eh
Sum of electronic and thermal Free Energies -1411.865306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4503 7.0426 -1.6918 7.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8523 -143.5222 -144.9115 -5.6775 11.1964 10.5161

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