GENERAL INFO

Title: 000220658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2
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: -938.217978494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8719 -0.7343 -5.2869 5.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7909 -120.6718 -125.7862 5.7447 1.2702 10.2395

JOB |

Energies

Energy Value Units
SCF Done: -938.217937858 Eh
Zero-point correction 0.309411 Eh
Thermal correction to Energy 0.328659 Eh
Thermal correction to Enthalpy 0.329603 Eh
Thermal correction to Gibbs Free Energy 0.259478 Eh
Sum of electronic and zero-point Energies -937.908527 Eh
Sum of electronic and thermal Energies -937.889279 Eh
Sum of electronic and thermal Enthalpies -937.888335 Eh
Sum of electronic and thermal Free Energies -937.958460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9948 -1.4732 5.1079 5.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2119 -129.6412 -117.3572 -3.9667 -3.5316 8.3869

Report data Creative Commons License
This HTML file Creative Commons License