GENERAL INFO

Title: 000039758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 6
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: -1338.01643281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5626 1.0898 2.4543 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7616 -166.4979 -163.5130 -10.8345 -0.8687 -2.7448

JOB |

Energies

Energy Value Units
SCF Done: -1338.01642049 Eh
Zero-point correction 0.455594 Eh
Thermal correction to Energy 0.486028 Eh
Thermal correction to Enthalpy 0.486972 Eh
Thermal correction to Gibbs Free Energy 0.389640 Eh
Sum of electronic and zero-point Energies -1337.560826 Eh
Sum of electronic and thermal Energies -1337.530393 Eh
Sum of electronic and thermal Enthalpies -1337.529449 Eh
Sum of electronic and thermal Free Energies -1337.626780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6242 1.0684 2.4491 2.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7022 -166.9190 -163.2562 -10.1638 0.4311 -3.2799

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