GENERAL INFO

Title: 000270366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2
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: -634.939232519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2544 1.6725 -0.1957 2.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4572 -80.7507 -88.2430 1.1524 4.3188 3.3481

JOB |

Energies

Energy Value Units
SCF Done: -634.939197677 Eh
Zero-point correction 0.285229 Eh
Thermal correction to Energy 0.301099 Eh
Thermal correction to Enthalpy 0.302043 Eh
Thermal correction to Gibbs Free Energy 0.240617 Eh
Sum of electronic and zero-point Energies -634.653969 Eh
Sum of electronic and thermal Energies -634.638099 Eh
Sum of electronic and thermal Enthalpies -634.637155 Eh
Sum of electronic and thermal Free Energies -634.698580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1994 -1.7205 0.1016 2.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0723 -80.8197 -87.8766 -1.7305 -4.0742 3.9299

Report data Creative Commons License
This HTML file Creative Commons License