GENERAL INFO

Title: 000274560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O2
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: -993.491504467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3803 0.0832 1.2913 2.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4381 -135.5388 -137.8469 0.4110 2.9652 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -993.491506183 Eh
Zero-point correction 0.326728 Eh
Thermal correction to Energy 0.346369 Eh
Thermal correction to Enthalpy 0.347313 Eh
Thermal correction to Gibbs Free Energy 0.277069 Eh
Sum of electronic and zero-point Energies -993.164779 Eh
Sum of electronic and thermal Energies -993.145138 Eh
Sum of electronic and thermal Enthalpies -993.144193 Eh
Sum of electronic and thermal Free Energies -993.214437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2898 0.0026 1.4478 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3311 -135.5495 -137.5249 -0.0211 -4.2214 -0.0281

Report data Creative Commons License
This HTML file Creative Commons License