GENERAL INFO

Title: 000211604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O
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: -921.923175314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0870 2.6351 2.6096 4.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1355 -134.5213 -128.1680 1.6331 -2.3687 -10.7749

JOB |

Energies

Energy Value Units
SCF Done: -921.923183061 Eh
Zero-point correction 0.388169 Eh
Thermal correction to Energy 0.410087 Eh
Thermal correction to Enthalpy 0.411031 Eh
Thermal correction to Gibbs Free Energy 0.333561 Eh
Sum of electronic and zero-point Energies -921.535014 Eh
Sum of electronic and thermal Energies -921.513096 Eh
Sum of electronic and thermal Enthalpies -921.512152 Eh
Sum of electronic and thermal Free Energies -921.589622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2544 0.6273 3.5549 4.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0575 -122.5292 -140.9041 1.7764 -1.2172 -4.0232

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