GENERAL INFO

Title: 000043829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29128
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: -958.989071451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4801 -0.2533 2.5318 5.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9803 -135.5906 -130.2705 -8.4457 2.2487 1.6408

JOB |

Energies

Energy Value Units
SCF Done: -958.989046553 Eh
Zero-point correction 0.391285 Eh
Thermal correction to Energy 0.410185 Eh
Thermal correction to Enthalpy 0.411129 Eh
Thermal correction to Gibbs Free Energy 0.342391 Eh
Sum of electronic and zero-point Energies -958.597762 Eh
Sum of electronic and thermal Energies -958.578862 Eh
Sum of electronic and thermal Enthalpies -958.577917 Eh
Sum of electronic and thermal Free Energies -958.646656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4488 -0.2077 -2.5910 5.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9230 -135.3222 -130.4972 8.1544 1.8870 -1.7162

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