GENERAL INFO

Title: 000081163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 1
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: -611.429695249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3595 2.2583 1.0164 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5394 -81.4707 -80.4720 9.8210 3.8122 3.1330

JOB |

Energies

Energy Value Units
SCF Done: -611.429568389 Eh
Zero-point correction 0.231571 Eh
Thermal correction to Energy 0.243792 Eh
Thermal correction to Enthalpy 0.244736 Eh
Thermal correction to Gibbs Free Energy 0.191936 Eh
Sum of electronic and zero-point Energies -611.197997 Eh
Sum of electronic and thermal Energies -611.185777 Eh
Sum of electronic and thermal Enthalpies -611.184833 Eh
Sum of electronic and thermal Free Energies -611.237632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4134 -2.3477 0.3836 5.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1917 -79.0969 -82.2685 9.5588 -1.0986 -2.8088

Report data Creative Commons License
This HTML file Creative Commons License