GENERAL INFO

Title: 000217408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2
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: -940.572658530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5423 0.0212 1.5309 1.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7529 -128.3350 -124.2245 0.8503 5.0144 0.4888

JOB |

Energies

Energy Value Units
SCF Done: -940.572637166 Eh
Zero-point correction 0.354852 Eh
Thermal correction to Energy 0.374311 Eh
Thermal correction to Enthalpy 0.375256 Eh
Thermal correction to Gibbs Free Energy 0.305899 Eh
Sum of electronic and zero-point Energies -940.217785 Eh
Sum of electronic and thermal Energies -940.198326 Eh
Sum of electronic and thermal Enthalpies -940.197381 Eh
Sum of electronic and thermal Free Energies -940.266738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5226 -0.2037 1.5244 1.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7783 -128.1163 -124.4618 1.8736 -4.7833 -0.9481

Report data Creative Commons License
This HTML file Creative Commons License