GENERAL INFO

Title: 000257271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O6
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: -1338.07342413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0945 -2.4897 1.9209 3.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8329 -156.2348 -160.9547 22.8322 14.2590 -9.8981

JOB |

Energies

Energy Value Units
SCF Done: -1338.07331825 Eh
Zero-point correction 0.457161 Eh
Thermal correction to Energy 0.487477 Eh
Thermal correction to Enthalpy 0.488421 Eh
Thermal correction to Gibbs Free Energy 0.392720 Eh
Sum of electronic and zero-point Energies -1337.616157 Eh
Sum of electronic and thermal Energies -1337.585841 Eh
Sum of electronic and thermal Enthalpies -1337.584897 Eh
Sum of electronic and thermal Free Energies -1337.680599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0929 -3.1455 0.0168 3.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4354 -147.7206 -173.7591 -10.3513 19.5409 2.9464

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