GENERAL INFO

Title: 000120933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92788
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: -961.363731617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2467 0.3421 1.5606 1.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9959 -122.4993 -141.6207 1.7364 1.4843 2.5275

JOB |

Energies

Energy Value Units
SCF Done: -961.363729345 Eh
Zero-point correction 0.429320 Eh
Thermal correction to Energy 0.452880 Eh
Thermal correction to Enthalpy 0.453824 Eh
Thermal correction to Gibbs Free Energy 0.375017 Eh
Sum of electronic and zero-point Energies -960.934409 Eh
Sum of electronic and thermal Energies -960.910850 Eh
Sum of electronic and thermal Enthalpies -960.909905 Eh
Sum of electronic and thermal Free Energies -960.988712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2484 0.3236 1.5643 1.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0169 -122.5972 -141.6110 1.6498 1.3802 2.6844

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