GENERAL INFO

Title: 000287683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2
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: -1265.69123126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 3.6237 0.5562 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3081 -121.2009 -135.4870 -2.7326 -0.5170 -1.3916

JOB |

Energies

Energy Value Units
SCF Done: -1265.69117775 Eh
Zero-point correction 0.324675 Eh
Thermal correction to Energy 0.343684 Eh
Thermal correction to Enthalpy 0.344628 Eh
Thermal correction to Gibbs Free Energy 0.276283 Eh
Sum of electronic and zero-point Energies -1265.366503 Eh
Sum of electronic and thermal Energies -1265.347494 Eh
Sum of electronic and thermal Enthalpies -1265.346550 Eh
Sum of electronic and thermal Free Energies -1265.414894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5685 -3.9114 0.3467 3.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9501 -120.4622 -135.2765 -0.4022 0.7025 1.9511

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