GENERAL INFO

Title: 000104585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 N 2 O 1
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: -927.842870974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7784 -3.0115 1.9182 4.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6501 -134.8742 -140.1461 -6.3199 5.1087 4.0426

JOB |

Energies

Energy Value Units
SCF Done: -927.842860126 Eh
Zero-point correction 0.496746 Eh
Thermal correction to Energy 0.521950 Eh
Thermal correction to Enthalpy 0.522894 Eh
Thermal correction to Gibbs Free Energy 0.441186 Eh
Sum of electronic and zero-point Energies -927.346114 Eh
Sum of electronic and thermal Energies -927.320910 Eh
Sum of electronic and thermal Enthalpies -927.319966 Eh
Sum of electronic and thermal Free Energies -927.401674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7355 -3.0614 1.9004 4.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6698 -135.0616 -140.3182 -6.4566 5.0975 4.3886

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