GENERAL INFO

Title: 000282667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H17NO2
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: -1204.62477118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8375 0.3010 0.1722 0.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6822 -155.0578 -161.7796 -6.3266 -4.5330 15.6640

JOB |

Energies

Energy Value Units
SCF Done: -1204.62472029 Eh
Zero-point correction 0.351211 Eh
Thermal correction to Energy 0.373435 Eh
Thermal correction to Enthalpy 0.374380 Eh
Thermal correction to Gibbs Free Energy 0.297616 Eh
Sum of electronic and zero-point Energies -1204.273510 Eh
Sum of electronic and thermal Energies -1204.251285 Eh
Sum of electronic and thermal Enthalpies -1204.250341 Eh
Sum of electronic and thermal Free Energies -1204.327104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8362 0.3490 -0.0180 0.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6833 -142.8062 -174.0409 -7.7286 -0.2809 3.5023

Report data Creative Commons License
This HTML file Creative Commons License