GENERAL INFO

Title: 000294900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O6
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: -1300.09760891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3527 -0.2714 -0.5038 1.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0817 -140.5098 -160.9712 4.1385 10.0418 -2.1561

JOB |

Energies

Energy Value Units
SCF Done: -1300.09744821 Eh
Zero-point correction 0.451337 Eh
Thermal correction to Energy 0.480810 Eh
Thermal correction to Enthalpy 0.481754 Eh
Thermal correction to Gibbs Free Energy 0.386103 Eh
Sum of electronic and zero-point Energies -1299.646111 Eh
Sum of electronic and thermal Energies -1299.616639 Eh
Sum of electronic and thermal Enthalpies -1299.615694 Eh
Sum of electronic and thermal Free Energies -1299.711345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6612 1.0714 0.7571 1.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3134 -153.5836 -157.6273 15.4982 -5.6676 6.8832

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