GENERAL INFO

Title: 000240009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O5
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: -1258.20625670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8418 5.6369 3.0268 6.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4140 -164.2750 -160.0035 11.3816 -14.0536 -3.2752

JOB |

Energies

Energy Value Units
SCF Done: -1258.20617495 Eh
Zero-point correction 0.365498 Eh
Thermal correction to Energy 0.391007 Eh
Thermal correction to Enthalpy 0.391951 Eh
Thermal correction to Gibbs Free Energy 0.305698 Eh
Sum of electronic and zero-point Energies -1257.840677 Eh
Sum of electronic and thermal Energies -1257.815168 Eh
Sum of electronic and thermal Enthalpies -1257.814224 Eh
Sum of electronic and thermal Free Energies -1257.900476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7719 5.3259 -3.1837 6.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5126 -157.7241 -160.6310 -17.2587 -11.8754 4.1504

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