GENERAL INFO

Title: 000242353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO
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: -901.062122755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7570 -1.7477 0.8653 2.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5814 -139.0658 -126.1537 6.1874 3.3326 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -901.062134273 Eh
Zero-point correction 0.310228 Eh
Thermal correction to Energy 0.328871 Eh
Thermal correction to Enthalpy 0.329816 Eh
Thermal correction to Gibbs Free Energy 0.261617 Eh
Sum of electronic and zero-point Energies -900.751906 Eh
Sum of electronic and thermal Energies -900.733263 Eh
Sum of electronic and thermal Enthalpies -900.732319 Eh
Sum of electronic and thermal Free Energies -900.800517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9082 -1.6098 -0.9807 2.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3585 -137.5765 -126.2601 -9.7494 2.8770 -1.3043

Report data Creative Commons License
This HTML file Creative Commons License