GENERAL INFO

Title: 000202717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2
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: -902.473967414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0282 -1.2413 -1.1391 2.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0767 -119.3935 -113.5423 -6.1738 3.2294 -1.2036

JOB |

Energies

Energy Value Units
SCF Done: -902.473964077 Eh
Zero-point correction 0.348935 Eh
Thermal correction to Energy 0.367563 Eh
Thermal correction to Enthalpy 0.368507 Eh
Thermal correction to Gibbs Free Energy 0.300982 Eh
Sum of electronic and zero-point Energies -902.125029 Eh
Sum of electronic and thermal Energies -902.106401 Eh
Sum of electronic and thermal Enthalpies -902.105457 Eh
Sum of electronic and thermal Free Energies -902.172982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9893 -1.3832 -1.0390 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2976 -119.7159 -113.5654 -5.7425 4.5410 -0.2703

Report data Creative Commons License
This HTML file Creative Commons License