GENERAL INFO

Title: 000146618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -803.197518934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2132 4.4592 3.0695 5.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3028 -96.7895 -110.1435 -0.5877 0.0683 -5.2152

JOB |

Energies

Energy Value Units
SCF Done: -803.197498722 Eh
Zero-point correction 0.298896 Eh
Thermal correction to Energy 0.315335 Eh
Thermal correction to Enthalpy 0.316279 Eh
Thermal correction to Gibbs Free Energy 0.255575 Eh
Sum of electronic and zero-point Energies -802.898603 Eh
Sum of electronic and thermal Energies -802.882164 Eh
Sum of electronic and thermal Enthalpies -802.881220 Eh
Sum of electronic and thermal Free Energies -802.941924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3618 4.3711 -3.0854 5.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6929 -96.9819 -110.0341 0.2957 0.3290 5.3057

Report data Creative Commons License
This HTML file Creative Commons License