GENERAL INFO

Title: 000294910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O6
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: -1389.81134313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9535 1.4270 -3.8756 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9485 -173.4954 -166.5854 2.8269 8.5551 1.2103

JOB |

Energies

Energy Value Units
SCF Done: -1389.81136815 Eh
Zero-point correction 0.406104 Eh
Thermal correction to Energy 0.434662 Eh
Thermal correction to Enthalpy 0.435606 Eh
Thermal correction to Gibbs Free Energy 0.341194 Eh
Sum of electronic and zero-point Energies -1389.405264 Eh
Sum of electronic and thermal Energies -1389.376706 Eh
Sum of electronic and thermal Enthalpies -1389.375762 Eh
Sum of electronic and thermal Free Energies -1389.470174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4120 -2.7415 -4.0324 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7593 -162.7561 -165.3881 -16.8487 -9.1258 5.3609

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