GENERAL INFO

Title: 000023320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 2
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: -958.987359750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0055 0.0000 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0126 -141.0117 -121.7859 -0.0201 -18.2753 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -958.987352922 Eh
Zero-point correction 0.385565 Eh
Thermal correction to Energy 0.408728 Eh
Thermal correction to Enthalpy 0.409673 Eh
Thermal correction to Gibbs Free Energy 0.329926 Eh
Sum of electronic and zero-point Energies -958.601788 Eh
Sum of electronic and thermal Energies -958.578625 Eh
Sum of electronic and thermal Enthalpies -958.577680 Eh
Sum of electronic and thermal Free Energies -958.657427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0055 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8403 -121.9585 -141.0119 17.9996 0.0056 -0.0025

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