GENERAL INFO

Title: 000225123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30ClN3O
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: -1478.18522398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6431 -1.3303 2.1774 3.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4552 -149.9784 -162.7671 -3.3851 6.4401 7.3830

JOB |

Energies

Energy Value Units
SCF Done: -1478.18520572 Eh
Zero-point correction 0.465710 Eh
Thermal correction to Energy 0.493606 Eh
Thermal correction to Enthalpy 0.494550 Eh
Thermal correction to Gibbs Free Energy 0.402874 Eh
Sum of electronic and zero-point Energies -1477.719496 Eh
Sum of electronic and thermal Energies -1477.691600 Eh
Sum of electronic and thermal Enthalpies -1477.690656 Eh
Sum of electronic and thermal Free Energies -1477.782331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7170 1.1758 2.1754 3.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9486 -149.1561 -162.8908 -2.7028 -6.8985 -6.5632

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