GENERAL INFO

Title: 000035911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24181
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: -961.410685403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0495 1.0759 2.6444 3.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6158 -127.2962 -136.3718 -0.7188 2.9105 2.8968

JOB |

Energies

Energy Value Units
SCF Done: -961.410608320 Eh
Zero-point correction 0.430570 Eh
Thermal correction to Energy 0.454197 Eh
Thermal correction to Enthalpy 0.455141 Eh
Thermal correction to Gibbs Free Energy 0.374814 Eh
Sum of electronic and zero-point Energies -960.980038 Eh
Sum of electronic and thermal Energies -960.956412 Eh
Sum of electronic and thermal Enthalpies -960.955467 Eh
Sum of electronic and thermal Free Energies -961.035794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 -1.3971 -2.5030 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0695 -126.9541 -137.1286 0.0239 -3.5219 1.4545

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