GENERAL INFO

Title: 000102939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -961.370281974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7392 2.2067 -1.5685 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2917 -137.9499 -126.6847 -6.6050 3.4306 3.2109

JOB |

Energies

Energy Value Units
SCF Done: -961.370160274 Eh
Zero-point correction 0.432181 Eh
Thermal correction to Energy 0.454965 Eh
Thermal correction to Enthalpy 0.455909 Eh
Thermal correction to Gibbs Free Energy 0.378126 Eh
Sum of electronic and zero-point Energies -960.937980 Eh
Sum of electronic and thermal Energies -960.915196 Eh
Sum of electronic and thermal Enthalpies -960.914251 Eh
Sum of electronic and thermal Free Energies -960.992034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6371 -2.7783 -0.3958 3.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0634 -134.9491 -128.8911 7.3349 2.3137 -5.4439

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