GENERAL INFO

Title: 000223925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131446
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: -1483.46085014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5316 9.2446 0.0943 9.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6526 -196.5182 -173.3233 0.3183 -17.4912 -1.3727

JOB |

Energies

Energy Value Units
SCF Done: -1483.46092834 Eh
Zero-point correction 0.374372 Eh
Thermal correction to Energy 0.403712 Eh
Thermal correction to Enthalpy 0.404656 Eh
Thermal correction to Gibbs Free Energy 0.307703 Eh
Sum of electronic and zero-point Energies -1483.086556 Eh
Sum of electronic and thermal Energies -1483.057216 Eh
Sum of electronic and thermal Enthalpies -1483.056272 Eh
Sum of electronic and thermal Free Energies -1483.153226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2595 -0.0211 -0.0049 9.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7641 -200.0136 -168.9189 0.1319 0.1531 13.7959

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