GENERAL INFO

Title: 000254179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O6
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: -1333.38758336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -0.6660 0.0151 0.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0081 -152.2630 -149.9250 0.0832 22.1061 0.0301

JOB |

Energies

Energy Value Units
SCF Done: -1333.38757222 Eh
Zero-point correction 0.369763 Eh
Thermal correction to Energy 0.396570 Eh
Thermal correction to Enthalpy 0.397514 Eh
Thermal correction to Gibbs Free Energy 0.305452 Eh
Sum of electronic and zero-point Energies -1333.017810 Eh
Sum of electronic and thermal Energies -1332.991002 Eh
Sum of electronic and thermal Enthalpies -1332.990058 Eh
Sum of electronic and thermal Free Energies -1333.082120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 0.0133 -0.6661 0.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0842 -156.8446 -152.1127 -13.6103 0.0264 0.0343

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