GENERAL INFO

Title: 000274805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169605
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: -1000.64201514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8600 2.6134 -0.9118 4.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9870 -138.9994 -139.8769 -15.4341 4.9676 1.1969

JOB |

Energies

Energy Value Units
SCF Done: -1000.64212099 Eh
Zero-point correction 0.460275 Eh
Thermal correction to Energy 0.484964 Eh
Thermal correction to Enthalpy 0.485908 Eh
Thermal correction to Gibbs Free Energy 0.402467 Eh
Sum of electronic and zero-point Energies -1000.181846 Eh
Sum of electronic and thermal Energies -1000.157157 Eh
Sum of electronic and thermal Enthalpies -1000.156213 Eh
Sum of electronic and thermal Free Energies -1000.239654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9293 1.6965 -2.0594 4.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7248 -141.1418 -139.1322 8.9342 -11.7800 1.2873

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