GENERAL INFO

Title: 000226178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O5
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: -1260.49259935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3121 -1.1505 -0.4065 2.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5850 -140.9589 -164.7885 6.3376 -13.4326 4.3468

JOB |

Energies

Energy Value Units
SCF Done: -1260.49260885 Eh
Zero-point correction 0.410247 Eh
Thermal correction to Energy 0.436802 Eh
Thermal correction to Enthalpy 0.437746 Eh
Thermal correction to Gibbs Free Energy 0.351393 Eh
Sum of electronic and zero-point Energies -1260.082362 Eh
Sum of electronic and thermal Energies -1260.055807 Eh
Sum of electronic and thermal Enthalpies -1260.054863 Eh
Sum of electronic and thermal Free Energies -1260.141216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3412 1.0740 0.4465 2.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1665 -140.3321 -163.9146 -6.2424 15.1643 2.7016

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