GENERAL INFO

Title: 000231915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139621
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: -921.869494317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3289 -0.6211 -1.5529 2.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3180 -122.3022 -132.5995 -1.5730 -0.8599 3.6812

JOB |

Energies

Energy Value Units
SCF Done: -921.869516442 Eh
Zero-point correction 0.389267 Eh
Thermal correction to Energy 0.409660 Eh
Thermal correction to Enthalpy 0.410604 Eh
Thermal correction to Gibbs Free Energy 0.338406 Eh
Sum of electronic and zero-point Energies -921.480249 Eh
Sum of electronic and thermal Energies -921.459856 Eh
Sum of electronic and thermal Enthalpies -921.458912 Eh
Sum of electronic and thermal Free Energies -921.531110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3932 0.7557 -1.4320 2.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1674 -121.8791 -133.0897 -1.5993 0.6642 -2.7076

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