GENERAL INFO

Title: 000266402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O3
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: -1143.44662535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1441 -0.8395 0.2791 7.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6729 -138.2595 -148.7738 -2.8910 3.4042 6.6793

JOB |

Energies

Energy Value Units
SCF Done: -1143.44663222 Eh
Zero-point correction 0.318890 Eh
Thermal correction to Energy 0.339977 Eh
Thermal correction to Enthalpy 0.340921 Eh
Thermal correction to Gibbs Free Energy 0.263969 Eh
Sum of electronic and zero-point Energies -1143.127742 Eh
Sum of electronic and thermal Energies -1143.106655 Eh
Sum of electronic and thermal Enthalpies -1143.105711 Eh
Sum of electronic and thermal Free Energies -1143.182663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1507 0.7504 -0.3544 7.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9937 -138.3476 -148.7194 3.4936 -2.8665 6.7001

Report data Creative Commons License
This HTML file Creative Commons License