GENERAL INFO

Title: 000063419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -1010.69531762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2342 2.9669 3.4960 4.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3177 -119.0463 -133.7530 -11.2287 7.7362 2.4842

JOB |

Energies

Energy Value Units
SCF Done: -1010.69533442 Eh
Zero-point correction 0.336086 Eh
Thermal correction to Energy 0.356612 Eh
Thermal correction to Enthalpy 0.357556 Eh
Thermal correction to Gibbs Free Energy 0.285607 Eh
Sum of electronic and zero-point Energies -1010.359248 Eh
Sum of electronic and thermal Energies -1010.338723 Eh
Sum of electronic and thermal Enthalpies -1010.337778 Eh
Sum of electronic and thermal Free Energies -1010.409727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6833 2.9641 3.4392 4.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3413 -128.8632 -134.7430 -15.8460 6.3142 4.5696

Report data Creative Commons License
This HTML file Creative Commons License