GENERAL INFO

Title: 000224642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3O2
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: -1054.69607044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7890 -0.8819 0.4115 1.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1884 -135.9161 -143.3227 5.4050 5.7927 -1.0199

JOB |

Energies

Energy Value Units
SCF Done: -1054.69600888 Eh
Zero-point correction 0.449912 Eh
Thermal correction to Energy 0.476616 Eh
Thermal correction to Enthalpy 0.477560 Eh
Thermal correction to Gibbs Free Energy 0.390401 Eh
Sum of electronic and zero-point Energies -1054.246097 Eh
Sum of electronic and thermal Energies -1054.219393 Eh
Sum of electronic and thermal Enthalpies -1054.218449 Eh
Sum of electronic and thermal Free Energies -1054.305608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7693 -0.9416 0.2990 1.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6972 -135.7343 -143.3712 4.5905 6.4739 0.0365

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