GENERAL INFO

Title: 000056717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36302
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: -958.998821087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2348 2.1483 1.2782 2.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0832 -137.7723 -131.7684 6.3566 5.5926 1.6542

JOB |

Energies

Energy Value Units
SCF Done: -958.998779845 Eh
Zero-point correction 0.386341 Eh
Thermal correction to Energy 0.408696 Eh
Thermal correction to Enthalpy 0.409640 Eh
Thermal correction to Gibbs Free Energy 0.330444 Eh
Sum of electronic and zero-point Energies -958.612439 Eh
Sum of electronic and thermal Energies -958.590084 Eh
Sum of electronic and thermal Enthalpies -958.589140 Eh
Sum of electronic and thermal Free Energies -958.668336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4436 2.2932 0.6570 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4710 -130.1815 -136.5960 -8.2665 -1.5566 -2.3089

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