GENERAL INFO

Title: 000240097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152743
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: -1317.57027095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4347 4.4444 -0.4880 4.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6011 -131.3691 -125.4135 -1.8993 1.0041 -3.5242

JOB |

Energies

Energy Value Units
SCF Done: -1317.57027557 Eh
Zero-point correction 0.288319 Eh
Thermal correction to Energy 0.307497 Eh
Thermal correction to Enthalpy 0.308441 Eh
Thermal correction to Gibbs Free Energy 0.239603 Eh
Sum of electronic and zero-point Energies -1317.281956 Eh
Sum of electronic and thermal Energies -1317.262778 Eh
Sum of electronic and thermal Enthalpies -1317.261834 Eh
Sum of electronic and thermal Free Energies -1317.330673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2825 -3.2857 -0.6921 4.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8774 -127.8251 -125.1775 6.2820 -2.5783 2.2479

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