GENERAL INFO

Title: 000217570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN3O
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: -1242.69129913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1648 -2.0659 -2.3015 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8422 -117.2035 -125.6940 22.9099 -6.4773 -0.2465

JOB |

Energies

Energy Value Units
SCF Done: -1242.69129386 Eh
Zero-point correction 0.300366 Eh
Thermal correction to Energy 0.319538 Eh
Thermal correction to Enthalpy 0.320483 Eh
Thermal correction to Gibbs Free Energy 0.249313 Eh
Sum of electronic and zero-point Energies -1242.390928 Eh
Sum of electronic and thermal Energies -1242.371755 Eh
Sum of electronic and thermal Enthalpies -1242.370811 Eh
Sum of electronic and thermal Free Energies -1242.441981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4598 -2.5326 1.5423 3.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1387 -122.4228 -123.3433 -22.1479 -11.7236 2.0020

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