GENERAL INFO

Title: 000027490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -945.740311003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8248 2.5517 -0.9811 15.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5292 -115.6982 -120.5800 -3.9353 -3.5451 3.1501

JOB |

Energies

Energy Value Units
SCF Done: -945.740228435 Eh
Zero-point correction 0.457184 Eh
Thermal correction to Energy 0.479435 Eh
Thermal correction to Enthalpy 0.480379 Eh
Thermal correction to Gibbs Free Energy 0.406119 Eh
Sum of electronic and zero-point Energies -945.283045 Eh
Sum of electronic and thermal Energies -945.260794 Eh
Sum of electronic and thermal Enthalpies -945.259849 Eh
Sum of electronic and thermal Free Energies -945.334110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6704 1.2811 0.9768 14.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8676 -115.4076 -120.5065 -1.1576 -4.5021 -2.3157

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