GENERAL INFO

Title: 000299928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25ClN2O3
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: -1494.76172968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0234 -1.0996 3.3544 7.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0748 -145.9819 -161.9038 -14.5823 6.7403 -0.2007

JOB |

Energies

Energy Value Units
SCF Done: -1494.76176864 Eh
Zero-point correction 0.401130 Eh
Thermal correction to Energy 0.427370 Eh
Thermal correction to Enthalpy 0.428314 Eh
Thermal correction to Gibbs Free Energy 0.341005 Eh
Sum of electronic and zero-point Energies -1494.360639 Eh
Sum of electronic and thermal Energies -1494.334399 Eh
Sum of electronic and thermal Enthalpies -1494.333455 Eh
Sum of electronic and thermal Free Energies -1494.420764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3256 -1.0602 -2.6454 7.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6947 -141.0361 -159.3626 8.4771 -6.2639 -5.7446

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