GENERAL INFO

Title: 000100114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 5
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: -1258.23438850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7174 -1.9629 -5.2821 5.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7177 -152.2030 -138.8922 -4.4858 19.7057 -9.7300

JOB |

Energies

Energy Value Units
SCF Done: -1258.23433433 Eh
Zero-point correction 0.367530 Eh
Thermal correction to Energy 0.392177 Eh
Thermal correction to Enthalpy 0.393121 Eh
Thermal correction to Gibbs Free Energy 0.309750 Eh
Sum of electronic and zero-point Energies -1257.866804 Eh
Sum of electronic and thermal Energies -1257.842157 Eh
Sum of electronic and thermal Enthalpies -1257.841213 Eh
Sum of electronic and thermal Free Energies -1257.924584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8307 -0.3169 -5.6106 5.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1715 -149.6815 -144.5350 -11.6973 18.2654 -8.8539

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