GENERAL INFO

Title: 000230507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N2O2
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: -1144.49705973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3453 1.2048 1.1751 2.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2262 -133.6470 -154.8057 4.2005 -0.0379 -6.6401

JOB |

Energies

Energy Value Units
SCF Done: -1144.49707749 Eh
Zero-point correction 0.325479 Eh
Thermal correction to Energy 0.347031 Eh
Thermal correction to Enthalpy 0.347975 Eh
Thermal correction to Gibbs Free Energy 0.270553 Eh
Sum of electronic and zero-point Energies -1144.171598 Eh
Sum of electronic and thermal Energies -1144.150047 Eh
Sum of electronic and thermal Enthalpies -1144.149102 Eh
Sum of electronic and thermal Free Energies -1144.226524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7652 -1.2938 -1.5434 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5723 -133.2677 -157.2292 1.2680 0.0950 0.3174

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