GENERAL INFO

Title: 000135721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 13 N 1 O 4
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: -1200.23956008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4881 3.8063 0.0835 4.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3448 -148.3585 -161.3499 -28.1379 0.8020 -0.1682

JOB |

Energies

Energy Value Units
SCF Done: -1200.23962634 Eh
Zero-point correction 0.291220 Eh
Thermal correction to Energy 0.312068 Eh
Thermal correction to Enthalpy 0.313012 Eh
Thermal correction to Gibbs Free Energy 0.240358 Eh
Sum of electronic and zero-point Energies -1199.948406 Eh
Sum of electronic and thermal Energies -1199.927558 Eh
Sum of electronic and thermal Enthalpies -1199.926614 Eh
Sum of electronic and thermal Free Energies -1199.999268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5244 -3.7904 -0.1381 4.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1487 -147.4166 -161.3382 -28.4362 -2.0625 0.6582

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