GENERAL INFO

Title: 000266552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O3
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: -1105.52271537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8630 -0.1224 2.5839 9.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7463 -145.0594 -147.7417 2.9724 -14.7703 -3.3067

JOB |

Energies

Energy Value Units
SCF Done: -1105.52269200 Eh
Zero-point correction 0.315334 Eh
Thermal correction to Energy 0.335222 Eh
Thermal correction to Enthalpy 0.336166 Eh
Thermal correction to Gibbs Free Energy 0.266888 Eh
Sum of electronic and zero-point Energies -1105.207358 Eh
Sum of electronic and thermal Energies -1105.187470 Eh
Sum of electronic and thermal Enthalpies -1105.186526 Eh
Sum of electronic and thermal Free Energies -1105.255804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8450 -0.3145 2.6291 9.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9371 -144.8201 -148.3543 3.6963 -14.5203 -3.0189

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