GENERAL INFO

Title: 000261319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30ClN3O2
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: -1515.28457787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4713 -2.5574 -1.7417 3.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6630 -161.0806 -155.9644 -4.0415 -19.0261 3.6921

JOB |

Energies

Energy Value Units
SCF Done: -1515.28458879 Eh
Zero-point correction 0.465071 Eh
Thermal correction to Energy 0.491969 Eh
Thermal correction to Enthalpy 0.492913 Eh
Thermal correction to Gibbs Free Energy 0.404574 Eh
Sum of electronic and zero-point Energies -1514.819518 Eh
Sum of electronic and thermal Energies -1514.792620 Eh
Sum of electronic and thermal Enthalpies -1514.791676 Eh
Sum of electronic and thermal Free Energies -1514.880015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7062 -2.8888 -0.0925 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6624 -152.2894 -161.7623 13.3131 -12.6615 -4.1666

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