GENERAL INFO

Title: 000202629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -633.686407266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0433 -1.4484 -0.1385 1.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4092 -75.7604 -87.0919 -2.6196 -5.2542 -1.3529

JOB |

Energies

Energy Value Units
SCF Done: -633.686407487 Eh
Zero-point correction 0.260578 Eh
Thermal correction to Energy 0.276370 Eh
Thermal correction to Enthalpy 0.277314 Eh
Thermal correction to Gibbs Free Energy 0.216712 Eh
Sum of electronic and zero-point Energies -633.425829 Eh
Sum of electronic and thermal Energies -633.410038 Eh
Sum of electronic and thermal Enthalpies -633.409093 Eh
Sum of electronic and thermal Free Energies -633.469696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 -1.4439 -0.1799 1.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2657 -75.9255 -87.2985 -2.4104 -5.2444 -1.1227

Report data Creative Commons License
This HTML file Creative Commons License