GENERAL INFO

Title: 000217715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N2O
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: -963.568247579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5614 1.1326 -2.7609 3.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4484 -138.0102 -139.0850 0.5121 6.3607 4.7146

JOB |

Energies

Energy Value Units
SCF Done: -963.568161000 Eh
Zero-point correction 0.463198 Eh
Thermal correction to Energy 0.485087 Eh
Thermal correction to Enthalpy 0.486031 Eh
Thermal correction to Gibbs Free Energy 0.412012 Eh
Sum of electronic and zero-point Energies -963.104963 Eh
Sum of electronic and thermal Energies -963.083074 Eh
Sum of electronic and thermal Enthalpies -963.082130 Eh
Sum of electronic and thermal Free Energies -963.156149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5600 2.5306 1.5822 3.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5208 -137.4328 -139.7330 -6.7406 -0.9300 -4.5711

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