GENERAL INFO

Title: 000027694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.745101423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5552 0.3315 0.7137 0.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4500 -85.6491 -92.3075 -0.2791 -2.8550 2.8093

JOB |

Energies

Energy Value Units
SCF Done: -671.745125753 Eh
Zero-point correction 0.267347 Eh
Thermal correction to Energy 0.282613 Eh
Thermal correction to Enthalpy 0.283558 Eh
Thermal correction to Gibbs Free Energy 0.225522 Eh
Sum of electronic and zero-point Energies -671.477779 Eh
Sum of electronic and thermal Energies -671.462512 Eh
Sum of electronic and thermal Enthalpies -671.461568 Eh
Sum of electronic and thermal Free Energies -671.519604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5586 -0.2741 0.7353 0.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4609 -86.1399 -91.8640 -0.0587 2.7677 -3.2914

Report data Creative Commons License
This HTML file Creative Commons License