GENERAL INFO

Title: 000059344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37762
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: -961.323705830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5262 0.1027 0.0730 0.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5083 -125.8700 -136.6059 -1.1275 -3.8775 -3.7746

JOB |

Energies

Energy Value Units
SCF Done: -961.323694592 Eh
Zero-point correction 0.431815 Eh
Thermal correction to Energy 0.454216 Eh
Thermal correction to Enthalpy 0.455161 Eh
Thermal correction to Gibbs Free Energy 0.378597 Eh
Sum of electronic and zero-point Energies -960.891879 Eh
Sum of electronic and thermal Energies -960.869478 Eh
Sum of electronic and thermal Enthalpies -960.868534 Eh
Sum of electronic and thermal Free Energies -960.945097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5251 0.1097 -0.0719 0.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5810 -125.9350 -136.5618 1.1081 -3.8462 3.8713

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