GENERAL INFO

Title: 000224604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN3
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: -1167.55912224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0682 0.1211 -2.1368 7.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4432 -107.4331 -116.0123 -2.1455 0.4746 1.8511

JOB |

Energies

Energy Value Units
SCF Done: -1167.55914424 Eh
Zero-point correction 0.295459 Eh
Thermal correction to Energy 0.313689 Eh
Thermal correction to Enthalpy 0.314634 Eh
Thermal correction to Gibbs Free Energy 0.247780 Eh
Sum of electronic and zero-point Energies -1167.263685 Eh
Sum of electronic and thermal Energies -1167.245455 Eh
Sum of electronic and thermal Enthalpies -1167.244511 Eh
Sum of electronic and thermal Free Energies -1167.311364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6227 2.3034 -2.3180 7.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0780 -110.5647 -116.2961 -5.6586 0.0128 2.4509

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