GENERAL INFO

Title: 000274873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169552
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: -921.914568769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2933 1.8625 -1.2099 2.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5187 -125.6541 -131.9803 0.3988 -7.0355 14.4877

JOB |

Energies

Energy Value Units
SCF Done: -921.914554923 Eh
Zero-point correction 0.388398 Eh
Thermal correction to Energy 0.409780 Eh
Thermal correction to Enthalpy 0.410724 Eh
Thermal correction to Gibbs Free Energy 0.336514 Eh
Sum of electronic and zero-point Energies -921.526156 Eh
Sum of electronic and thermal Energies -921.504775 Eh
Sum of electronic and thermal Enthalpies -921.503831 Eh
Sum of electronic and thermal Free Energies -921.578041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 -1.8156 -1.2801 2.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6287 -124.6580 -132.9989 -0.0496 6.6530 -14.4149

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