GENERAL INFO

Title: 000200019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120387
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: -961.388680595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6070 0.9821 3.0636 3.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4596 -124.7400 -141.5840 10.6955 -5.3234 -5.6919

JOB |

Energies

Energy Value Units
SCF Done: -961.388601962 Eh
Zero-point correction 0.432127 Eh
Thermal correction to Energy 0.454397 Eh
Thermal correction to Enthalpy 0.455342 Eh
Thermal correction to Gibbs Free Energy 0.376567 Eh
Sum of electronic and zero-point Energies -960.956475 Eh
Sum of electronic and thermal Energies -960.934205 Eh
Sum of electronic and thermal Enthalpies -960.933260 Eh
Sum of electronic and thermal Free Energies -961.012035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7560 1.6332 2.7349 3.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7539 -129.5515 -137.2330 8.5511 -8.1881 -8.8647

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