GENERAL INFO

Title: 000086930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 17 N 1 O 1
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: -1091.38280238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 -1.0922 -0.0022 1.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6707 -154.4825 -148.9626 -1.0439 0.0423 0.0891

JOB |

Energies

Energy Value Units
SCF Done: -1091.38280261 Eh
Zero-point correction 0.340283 Eh
Thermal correction to Energy 0.359335 Eh
Thermal correction to Enthalpy 0.360280 Eh
Thermal correction to Gibbs Free Energy 0.290849 Eh
Sum of electronic and zero-point Energies -1091.042519 Eh
Sum of electronic and thermal Energies -1091.023467 Eh
Sum of electronic and thermal Enthalpies -1091.022523 Eh
Sum of electronic and thermal Free Energies -1091.091954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 -1.0922 0.0051 1.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6660 -154.5487 -148.9641 -0.9630 0.0458 0.1267

Report data Creative Commons License
This HTML file Creative Commons License