GENERAL INFO

Title: 000216524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClN2
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: -1151.51929161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4950 -1.3140 2.2318 5.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5165 -115.6409 -107.7783 9.5850 7.0771 3.7894

JOB |

Energies

Energy Value Units
SCF Done: -1151.51927833 Eh
Zero-point correction 0.304682 Eh
Thermal correction to Energy 0.323461 Eh
Thermal correction to Enthalpy 0.324405 Eh
Thermal correction to Gibbs Free Energy 0.256087 Eh
Sum of electronic and zero-point Energies -1151.214596 Eh
Sum of electronic and thermal Energies -1151.195817 Eh
Sum of electronic and thermal Enthalpies -1151.194873 Eh
Sum of electronic and thermal Free Energies -1151.263191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5901 -1.2593 2.0632 5.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2272 -106.4510 -116.3475 10.4330 3.9701 -1.0054

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