GENERAL INFO

Title: 000121560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92483
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: -961.370031481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 -0.5837 1.0187 1.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5535 -122.2952 -141.8007 -1.8929 0.9356 -0.7942

JOB |

Energies

Energy Value Units
SCF Done: -961.370032325 Eh
Zero-point correction 0.427722 Eh
Thermal correction to Energy 0.451171 Eh
Thermal correction to Enthalpy 0.452115 Eh
Thermal correction to Gibbs Free Energy 0.373737 Eh
Sum of electronic and zero-point Energies -960.942311 Eh
Sum of electronic and thermal Energies -960.918861 Eh
Sum of electronic and thermal Enthalpies -960.917917 Eh
Sum of electronic and thermal Free Energies -960.996295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 0.5634 -1.0293 1.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6173 -122.2508 -141.7011 1.9153 -0.8274 -1.2054

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