GENERAL INFO

Title: 000111537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 3
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: -880.723594702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9025 1.7622 0.7956 3.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7735 -106.8034 -118.7192 -14.4072 3.2209 3.2753

JOB |

Energies

Energy Value Units
SCF Done: -880.723590808 Eh
Zero-point correction 0.343657 Eh
Thermal correction to Energy 0.364866 Eh
Thermal correction to Enthalpy 0.365811 Eh
Thermal correction to Gibbs Free Energy 0.291981 Eh
Sum of electronic and zero-point Energies -880.379933 Eh
Sum of electronic and thermal Energies -880.358724 Eh
Sum of electronic and thermal Enthalpies -880.357780 Eh
Sum of electronic and thermal Free Energies -880.431610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7928 -1.8214 1.0217 3.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7095 -108.8828 -117.9675 -13.1185 -1.9933 -4.2296

Report data Creative Commons License
This HTML file Creative Commons License