GENERAL INFO

Title: 000022565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1
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: -921.897124518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4156 -1.8731 -1.1131 3.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3890 -122.0916 -130.4899 -3.3843 4.5061 -1.6228

JOB |

Energies

Energy Value Units
SCF Done: -921.897061127 Eh
Zero-point correction 0.386673 Eh
Thermal correction to Energy 0.407635 Eh
Thermal correction to Enthalpy 0.408579 Eh
Thermal correction to Gibbs Free Energy 0.337145 Eh
Sum of electronic and zero-point Energies -921.510388 Eh
Sum of electronic and thermal Energies -921.489426 Eh
Sum of electronic and thermal Enthalpies -921.488482 Eh
Sum of electronic and thermal Free Energies -921.559916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2669 -1.8614 -1.4055 3.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4825 -121.4834 -130.7929 -3.7509 3.6951 -0.6435

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