GENERAL INFO

Title: 000162129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.840846672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8010 -3.1267 -0.9835 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8176 -90.4933 -81.7715 -2.0164 -0.4508 -0.4337

JOB |

Energies

Energy Value Units
SCF Done: -597.840921483 Eh
Zero-point correction 0.289919 Eh
Thermal correction to Energy 0.303103 Eh
Thermal correction to Enthalpy 0.304047 Eh
Thermal correction to Gibbs Free Energy 0.249942 Eh
Sum of electronic and zero-point Energies -597.551002 Eh
Sum of electronic and thermal Energies -597.537819 Eh
Sum of electronic and thermal Enthalpies -597.536875 Eh
Sum of electronic and thermal Free Energies -597.590980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7956 2.8949 -1.5457 4.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2529 -90.1557 -82.2505 -2.2433 0.9201 1.9328

Report data Creative Commons License
This HTML file Creative Commons License