GENERAL INFO

Title: 000257995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.687943165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5072 -0.5818 -2.8920 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1408 -105.2749 -118.8666 16.2799 20.2212 1.6347

JOB |

Energies

Energy Value Units
SCF Done: -785.687937839 Eh
Zero-point correction 0.267817 Eh
Thermal correction to Energy 0.285518 Eh
Thermal correction to Enthalpy 0.286462 Eh
Thermal correction to Gibbs Free Energy 0.218440 Eh
Sum of electronic and zero-point Energies -785.420121 Eh
Sum of electronic and thermal Energies -785.402420 Eh
Sum of electronic and thermal Enthalpies -785.401476 Eh
Sum of electronic and thermal Free Energies -785.469498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6254 2.0481 -1.9133 4.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9021 -107.0264 -114.4913 24.8444 -6.3270 4.0341

Report data Creative Commons License
This HTML file Creative Commons License