GENERAL INFO

Title: 000297843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O5
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: -1259.38736505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9845 -0.8556 1.7425 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5800 -142.3858 -159.5686 4.6687 -4.3876 -10.1391

JOB |

Energies

Energy Value Units
SCF Done: -1259.38732330 Eh
Zero-point correction 0.388203 Eh
Thermal correction to Energy 0.414325 Eh
Thermal correction to Enthalpy 0.415269 Eh
Thermal correction to Gibbs Free Energy 0.323665 Eh
Sum of electronic and zero-point Energies -1258.999120 Eh
Sum of electronic and thermal Energies -1258.972998 Eh
Sum of electronic and thermal Enthalpies -1258.972054 Eh
Sum of electronic and thermal Free Energies -1259.063658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0684 -0.3207 1.8681 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8569 -148.7719 -153.8393 3.4019 -6.0712 -12.3658

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