GENERAL INFO

Title: 000277656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O6
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: -1452.18571637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1243 1.7822 0.4778 2.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6983 -171.6903 -189.1608 9.1774 12.7405 10.5834

JOB |

Energies

Energy Value Units
SCF Done: -1452.18565240 Eh
Zero-point correction 0.471612 Eh
Thermal correction to Energy 0.503964 Eh
Thermal correction to Enthalpy 0.504908 Eh
Thermal correction to Gibbs Free Energy 0.402385 Eh
Sum of electronic and zero-point Energies -1451.714040 Eh
Sum of electronic and thermal Energies -1451.681688 Eh
Sum of electronic and thermal Enthalpies -1451.680744 Eh
Sum of electronic and thermal Free Energies -1451.783267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2228 1.7725 -0.1792 2.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1598 -167.4270 -192.1271 12.9602 13.0842 1.5665

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