GENERAL INFO

Title: 000217818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O2
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: -1000.59241808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4334 0.9746 -0.3853 1.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6003 -140.3141 -139.9941 -1.6891 -0.6772 -5.8012

JOB |

Energies

Energy Value Units
SCF Done: -1000.59241649 Eh
Zero-point correction 0.458618 Eh
Thermal correction to Energy 0.482999 Eh
Thermal correction to Enthalpy 0.483943 Eh
Thermal correction to Gibbs Free Energy 0.404632 Eh
Sum of electronic and zero-point Energies -1000.133798 Eh
Sum of electronic and thermal Energies -1000.109417 Eh
Sum of electronic and thermal Enthalpies -1000.108473 Eh
Sum of electronic and thermal Free Energies -1000.187784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4413 -1.0048 -0.2536 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8332 -138.7898 -141.6047 -1.2689 0.7759 5.6283

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