GENERAL INFO

Title: 000216522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126429
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: -1151.51718521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 -1.3886 2.6770 3.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3981 -115.4169 -109.3218 3.2254 4.7673 1.8422

JOB |

Energies

Energy Value Units
SCF Done: -1151.51718436 Eh
Zero-point correction 0.304521 Eh
Thermal correction to Energy 0.322591 Eh
Thermal correction to Enthalpy 0.323535 Eh
Thermal correction to Gibbs Free Energy 0.257061 Eh
Sum of electronic and zero-point Energies -1151.212664 Eh
Sum of electronic and thermal Energies -1151.194594 Eh
Sum of electronic and thermal Enthalpies -1151.193650 Eh
Sum of electronic and thermal Free Energies -1151.260124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7122 -0.6394 -2.8616 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9366 -111.6979 -114.0768 -4.6056 -0.7126 2.4397

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