GENERAL INFO

Title: 000206998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O5
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: -1330.59600387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2585 4.8658 1.4792 5.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5608 -168.5094 -166.4368 18.7127 -3.5780 -0.3592

JOB |

Energies

Energy Value Units
SCF Done: -1330.59604669 Eh
Zero-point correction 0.308753 Eh
Thermal correction to Energy 0.332145 Eh
Thermal correction to Enthalpy 0.333089 Eh
Thermal correction to Gibbs Free Energy 0.251492 Eh
Sum of electronic and zero-point Energies -1330.287293 Eh
Sum of electronic and thermal Energies -1330.263901 Eh
Sum of electronic and thermal Enthalpies -1330.262957 Eh
Sum of electronic and thermal Free Energies -1330.344555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1212 -3.8049 -3.4225 5.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5318 -166.6992 -167.1651 -19.3550 -5.6832 -0.4659

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