GENERAL INFO

Title: 000028715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -634.699536181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5933 0.9730 3.3951 3.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0501 -88.6650 -89.2300 -6.8326 -0.2722 -10.3505

JOB |

Energies

Energy Value Units
SCF Done: -634.699549722 Eh
Zero-point correction 0.269738 Eh
Thermal correction to Energy 0.284617 Eh
Thermal correction to Enthalpy 0.285562 Eh
Thermal correction to Gibbs Free Energy 0.226915 Eh
Sum of electronic and zero-point Energies -634.429812 Eh
Sum of electronic and thermal Energies -634.414932 Eh
Sum of electronic and thermal Enthalpies -634.413988 Eh
Sum of electronic and thermal Free Energies -634.472635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8239 -0.9631 3.2797 3.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5230 -88.1266 -87.6772 -7.0792 1.6092 10.0037

Report data Creative Commons License
This HTML file Creative Commons License