GENERAL INFO

Title: 000216564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O7
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: -1372.79531895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9495 1.5723 -1.4702 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2506 -155.4206 -166.5882 2.5502 2.7438 9.0018

JOB |

Energies

Energy Value Units
SCF Done: -1372.79535015 Eh
Zero-point correction 0.409754 Eh
Thermal correction to Energy 0.437823 Eh
Thermal correction to Enthalpy 0.438767 Eh
Thermal correction to Gibbs Free Energy 0.350066 Eh
Sum of electronic and zero-point Energies -1372.385596 Eh
Sum of electronic and thermal Energies -1372.357527 Eh
Sum of electronic and thermal Enthalpies -1372.356583 Eh
Sum of electronic and thermal Free Energies -1372.445284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0002 1.4699 -1.5086 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8521 -153.0732 -169.7766 4.0528 1.9768 5.8512

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