GENERAL INFO

Title: 000240168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O2
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: -997.089200673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5907 5.2212 -0.0397 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6722 -122.4520 -144.7614 6.9846 -1.1500 -0.6679

JOB |

Energies

Energy Value Units
SCF Done: -997.089206891 Eh
Zero-point correction 0.390621 Eh
Thermal correction to Energy 0.414367 Eh
Thermal correction to Enthalpy 0.415311 Eh
Thermal correction to Gibbs Free Energy 0.335543 Eh
Sum of electronic and zero-point Energies -996.698586 Eh
Sum of electronic and thermal Energies -996.674840 Eh
Sum of electronic and thermal Enthalpies -996.673895 Eh
Sum of electronic and thermal Free Energies -996.753664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5860 5.2228 -0.0124 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7773 -121.5526 -144.7993 6.9316 -0.0433 -0.0146

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