GENERAL INFO

Title: 000258324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161124
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: -997.010417380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8851 -1.2229 -0.0612 1.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9900 -140.9239 -129.6814 11.6087 -5.8343 -2.4122

JOB |

Energies

Energy Value Units
SCF Done: -997.010411754 Eh
Zero-point correction 0.394453 Eh
Thermal correction to Energy 0.414818 Eh
Thermal correction to Enthalpy 0.415762 Eh
Thermal correction to Gibbs Free Energy 0.342573 Eh
Sum of electronic and zero-point Energies -996.615959 Eh
Sum of electronic and thermal Energies -996.595594 Eh
Sum of electronic and thermal Enthalpies -996.594650 Eh
Sum of electronic and thermal Free Energies -996.667839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9495 -1.1683 -0.1310 1.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5126 -141.8043 -130.1277 12.2680 -5.8394 -2.3496

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