GENERAL INFO

Title: 000246636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O8
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: -1480.99890715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4318 3.4252 -4.9230 6.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1000 -163.0921 -182.2128 17.2536 1.2683 2.8051

JOB |

Energies

Energy Value Units
SCF Done: -1480.99882331 Eh
Zero-point correction 0.327260 Eh
Thermal correction to Energy 0.355592 Eh
Thermal correction to Enthalpy 0.356536 Eh
Thermal correction to Gibbs Free Energy 0.259855 Eh
Sum of electronic and zero-point Energies -1480.671564 Eh
Sum of electronic and thermal Energies -1480.643232 Eh
Sum of electronic and thermal Enthalpies -1480.642288 Eh
Sum of electronic and thermal Free Energies -1480.738968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3294 5.9893 0.4176 6.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9615 -176.3658 -165.6397 8.9314 15.1902 5.9147

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