GENERAL INFO

Title: 000087500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.080899852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0804 -0.0326 -0.0154 0.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3944 -93.9004 -99.9760 3.1600 -0.1886 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -711.080917508 Eh
Zero-point correction 0.296402 Eh
Thermal correction to Energy 0.313513 Eh
Thermal correction to Enthalpy 0.314457 Eh
Thermal correction to Gibbs Free Energy 0.249196 Eh
Sum of electronic and zero-point Energies -710.784516 Eh
Sum of electronic and thermal Energies -710.767404 Eh
Sum of electronic and thermal Enthalpies -710.766460 Eh
Sum of electronic and thermal Free Energies -710.831721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0800 0.0338 -0.0148 0.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2608 -93.9900 -99.9791 2.8829 0.0664 0.0214

Report data Creative Commons License
This HTML file Creative Commons License