GENERAL INFO

Title: 000215244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127519
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: -1481.19528522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6554 0.5246 -0.2578 0.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6468 -184.0553 -161.3689 19.4021 4.4486 0.7217

JOB |

Energies

Energy Value Units
SCF Done: -1481.19527089 Eh
Zero-point correction 0.329637 Eh
Thermal correction to Energy 0.355837 Eh
Thermal correction to Enthalpy 0.356782 Eh
Thermal correction to Gibbs Free Energy 0.274716 Eh
Sum of electronic and zero-point Energies -1480.865633 Eh
Sum of electronic and thermal Energies -1480.839434 Eh
Sum of electronic and thermal Enthalpies -1480.838489 Eh
Sum of electronic and thermal Free Energies -1480.920555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6645 -0.5215 -0.2412 0.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9964 -184.4717 -161.9358 19.5653 -3.9299 -0.4928

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