GENERAL INFO

Title: 000183730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -958.965323548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1697 1.4734 0.5793 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3462 -132.0697 -128.6501 0.4151 3.6596 7.0392

JOB |

Energies

Energy Value Units
SCF Done: -958.965302656 Eh
Zero-point correction 0.384819 Eh
Thermal correction to Energy 0.407031 Eh
Thermal correction to Enthalpy 0.407975 Eh
Thermal correction to Gibbs Free Energy 0.329380 Eh
Sum of electronic and zero-point Energies -958.580484 Eh
Sum of electronic and thermal Energies -958.558271 Eh
Sum of electronic and thermal Enthalpies -958.557327 Eh
Sum of electronic and thermal Free Energies -958.635923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1984 -1.4176 -0.6091 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9306 -132.3145 -128.1912 -0.5148 -3.9870 6.9087

Report data Creative Commons License
This HTML file Creative Commons License