GENERAL INFO

Title: 000217741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O3
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: -1074.54816550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9857 -0.0017 0.3867 3.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5145 -134.6993 -144.7913 7.5116 -0.8543 -1.3772

JOB |

Energies

Energy Value Units
SCF Done: -1074.54806830 Eh
Zero-point correction 0.436988 Eh
Thermal correction to Energy 0.462273 Eh
Thermal correction to Enthalpy 0.463217 Eh
Thermal correction to Gibbs Free Energy 0.381538 Eh
Sum of electronic and zero-point Energies -1074.111081 Eh
Sum of electronic and thermal Energies -1074.085796 Eh
Sum of electronic and thermal Enthalpies -1074.084852 Eh
Sum of electronic and thermal Free Energies -1074.166530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8883 0.7873 -0.3190 3.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2129 -138.9734 -144.7225 -8.5769 -1.4528 1.3180

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