GENERAL INFO

Title: 000119544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90189
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: -961.386106093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5891 -4.6854 -1.1857 6.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4605 -138.7649 -134.3541 16.6073 -9.7587 2.1729

JOB |

Energies

Energy Value Units
SCF Done: -961.386122471 Eh
Zero-point correction 0.434276 Eh
Thermal correction to Energy 0.455059 Eh
Thermal correction to Enthalpy 0.456003 Eh
Thermal correction to Gibbs Free Energy 0.387532 Eh
Sum of electronic and zero-point Energies -960.951847 Eh
Sum of electronic and thermal Energies -960.931064 Eh
Sum of electronic and thermal Enthalpies -960.930119 Eh
Sum of electronic and thermal Free Energies -960.998591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6461 -4.5782 1.4115 6.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9859 -139.5223 -134.0285 -17.2223 -8.8130 -1.7003

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