GENERAL INFO

Title: 000222170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130136
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: -1143.59242554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2074 -3.0520 0.0703 5.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0819 -131.3745 -153.0502 -16.5539 1.5519 -4.5927

JOB |

Energies

Energy Value Units
SCF Done: -1143.59246446 Eh
Zero-point correction 0.321167 Eh
Thermal correction to Energy 0.341908 Eh
Thermal correction to Enthalpy 0.342852 Eh
Thermal correction to Gibbs Free Energy 0.271634 Eh
Sum of electronic and zero-point Energies -1143.271297 Eh
Sum of electronic and thermal Energies -1143.250557 Eh
Sum of electronic and thermal Enthalpies -1143.249612 Eh
Sum of electronic and thermal Free Energies -1143.320830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3729 2.8014 -0.2296 5.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0469 -133.4210 -153.4881 -16.1236 0.3082 2.5998

Report data Creative Commons License
This HTML file Creative Commons License