GENERAL INFO

Title: 000064821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -924.297271973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2785 -2.8895 -3.3382 4.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5219 -127.5739 -137.5478 2.7173 7.7133 -5.5349

JOB |

Energies

Energy Value Units
SCF Done: -924.297249716 Eh
Zero-point correction 0.436695 Eh
Thermal correction to Energy 0.457470 Eh
Thermal correction to Enthalpy 0.458414 Eh
Thermal correction to Gibbs Free Energy 0.384644 Eh
Sum of electronic and zero-point Energies -923.860555 Eh
Sum of electronic and thermal Energies -923.839780 Eh
Sum of electronic and thermal Enthalpies -923.838835 Eh
Sum of electronic and thermal Free Energies -923.912605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4795 -2.9594 -3.4846 4.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2061 -126.5531 -137.9694 2.9987 8.8920 -3.3138

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