GENERAL INFO

Title: 000217114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3O3
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: -1167.94232604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7325 4.7321 -1.9561 5.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7784 -171.4762 -154.7601 -10.6206 16.5152 -1.9442

JOB |

Energies

Energy Value Units
SCF Done: -1167.94227312 Eh
Zero-point correction 0.465123 Eh
Thermal correction to Energy 0.491233 Eh
Thermal correction to Enthalpy 0.492177 Eh
Thermal correction to Gibbs Free Energy 0.406680 Eh
Sum of electronic and zero-point Energies -1167.477150 Eh
Sum of electronic and thermal Energies -1167.451040 Eh
Sum of electronic and thermal Enthalpies -1167.450096 Eh
Sum of electronic and thermal Free Energies -1167.535593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7527 5.0866 0.5248 5.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5163 -166.9253 -160.4391 -16.7842 9.4951 -8.6494

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