GENERAL INFO

Title: 000270414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O6
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: -1332.16229855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0002 0.5399 0.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9757 -161.9082 -162.3931 27.1384 -0.0104 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1332.16230043 Eh
Zero-point correction 0.345019 Eh
Thermal correction to Energy 0.371926 Eh
Thermal correction to Enthalpy 0.372870 Eh
Thermal correction to Gibbs Free Energy 0.283724 Eh
Sum of electronic and zero-point Energies -1331.817281 Eh
Sum of electronic and thermal Energies -1331.790375 Eh
Sum of electronic and thermal Enthalpies -1331.789431 Eh
Sum of electronic and thermal Free Energies -1331.878576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0002 0.5399 0.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0484 -161.8356 -162.3259 27.1101 -0.0103 0.0009

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