GENERAL INFO

Title: 000058015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.78249059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8716 0.0885 -3.2073 5.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8339 -128.0413 -142.8233 12.4872 12.1526 1.1545

JOB |

Energies

Energy Value Units
SCF Done: -1075.78238781 Eh
Zero-point correction 0.463563 Eh
Thermal correction to Energy 0.488531 Eh
Thermal correction to Enthalpy 0.489475 Eh
Thermal correction to Gibbs Free Energy 0.404783 Eh
Sum of electronic and zero-point Energies -1075.318825 Eh
Sum of electronic and thermal Energies -1075.293857 Eh
Sum of electronic and thermal Enthalpies -1075.292913 Eh
Sum of electronic and thermal Free Energies -1075.377605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5719 -3.4206 2.6399 5.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3140 -128.6269 -144.3684 9.3498 -12.4521 -4.1703

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