GENERAL INFO

Title: 000019812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.137397025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8657 3.8671 1.3696 15.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.3166 -79.9019 -76.8267 -6.3850 -3.7068 -3.0668

JOB |

Energies

Energy Value Units
SCF Done: -598.137361912 Eh
Zero-point correction 0.297290 Eh
Thermal correction to Energy 0.312504 Eh
Thermal correction to Enthalpy 0.313448 Eh
Thermal correction to Gibbs Free Energy 0.254061 Eh
Sum of electronic and zero-point Energies -597.840072 Eh
Sum of electronic and thermal Energies -597.824858 Eh
Sum of electronic and thermal Enthalpies -597.823914 Eh
Sum of electronic and thermal Free Energies -597.883301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4048 3.5092 0.2560 14.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8619 -81.8324 -75.0887 9.9862 1.2118 -0.4022

Report data Creative Commons License
This HTML file Creative Commons License