GENERAL INFO

Title: 000291223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O4
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: -1256.62212576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9943 5.3402 1.8347 8.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5522 -159.7743 -153.3474 10.4661 -6.4319 -7.4181

JOB |

Energies

Energy Value Units
SCF Done: -1256.62209039 Eh
Zero-point correction 0.327373 Eh
Thermal correction to Energy 0.350392 Eh
Thermal correction to Enthalpy 0.351336 Eh
Thermal correction to Gibbs Free Energy 0.275966 Eh
Sum of electronic and zero-point Energies -1256.294717 Eh
Sum of electronic and thermal Energies -1256.271699 Eh
Sum of electronic and thermal Enthalpies -1256.270755 Eh
Sum of electronic and thermal Free Energies -1256.346124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6879 2.4312 1.6751 8.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0553 -147.8326 -150.5197 -2.2619 -2.6496 9.8232

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