GENERAL INFO

Title: 000213197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O3
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: -1180.45373415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0726 0.9608 2.4809 4.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0964 -136.2738 -167.6122 3.1556 4.0380 -4.6361

JOB |

Energies

Energy Value Units
SCF Done: -1180.45369664 Eh
Zero-point correction 0.305953 Eh
Thermal correction to Energy 0.326242 Eh
Thermal correction to Enthalpy 0.327186 Eh
Thermal correction to Gibbs Free Energy 0.255738 Eh
Sum of electronic and zero-point Energies -1180.147744 Eh
Sum of electronic and thermal Energies -1180.127454 Eh
Sum of electronic and thermal Enthalpies -1180.126510 Eh
Sum of electronic and thermal Free Energies -1180.197959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5127 1.4554 -1.4368 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9097 -139.8489 -160.5528 -6.4663 10.4698 9.7407

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