GENERAL INFO

Title: 000118046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -689.960690204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4342 3.0679 -2.4197 4.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8523 -92.8310 -89.2262 0.0420 2.1201 0.2644

JOB |

Energies

Energy Value Units
SCF Done: -689.960684468 Eh
Zero-point correction 0.286769 Eh
Thermal correction to Energy 0.301695 Eh
Thermal correction to Enthalpy 0.302639 Eh
Thermal correction to Gibbs Free Energy 0.243652 Eh
Sum of electronic and zero-point Energies -689.673915 Eh
Sum of electronic and thermal Energies -689.658990 Eh
Sum of electronic and thermal Enthalpies -689.658046 Eh
Sum of electronic and thermal Free Energies -689.717033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 -3.0979 -2.5339 4.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8584 -92.5321 -88.9194 0.5686 -1.6647 -0.2532

Report data Creative Commons License
This HTML file Creative Commons License