GENERAL INFO

Title: 000247241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O8
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: -1483.46228145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.7548 -187.4108 -171.7033 24.2427 0.0066 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1483.46228222 Eh
Zero-point correction 0.375215 Eh
Thermal correction to Energy 0.403356 Eh
Thermal correction to Enthalpy 0.404300 Eh
Thermal correction to Gibbs Free Energy 0.308438 Eh
Sum of electronic and zero-point Energies -1483.087067 Eh
Sum of electronic and thermal Energies -1483.058926 Eh
Sum of electronic and thermal Enthalpies -1483.057982 Eh
Sum of electronic and thermal Free Energies -1483.153845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.8920 -187.2740 -171.7033 -23.8286 -0.0066 -0.0009

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