GENERAL INFO

Title: 000046143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 4
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: -1150.91846826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5172 1.8364 -0.2737 2.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7495 -142.8745 -151.9877 16.7168 0.8762 0.3556

JOB |

Energies

Energy Value Units
SCF Done: -1150.91832272 Eh
Zero-point correction 0.467216 Eh
Thermal correction to Energy 0.493539 Eh
Thermal correction to Enthalpy 0.494483 Eh
Thermal correction to Gibbs Free Energy 0.406755 Eh
Sum of electronic and zero-point Energies -1150.451107 Eh
Sum of electronic and thermal Energies -1150.424784 Eh
Sum of electronic and thermal Enthalpies -1150.423840 Eh
Sum of electronic and thermal Free Energies -1150.511568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4792 1.8862 -0.0819 2.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8643 -143.6099 -151.6961 -16.3373 3.6790 -1.8068

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