GENERAL INFO

Title: 000057486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -842.388392668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4406 -3.3789 -1.6394 4.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2668 -103.8225 -111.9478 -0.8803 -1.3143 -5.4124

JOB |

Energies

Energy Value Units
SCF Done: -842.388455517 Eh
Zero-point correction 0.324794 Eh
Thermal correction to Energy 0.342929 Eh
Thermal correction to Enthalpy 0.343873 Eh
Thermal correction to Gibbs Free Energy 0.277828 Eh
Sum of electronic and zero-point Energies -842.063661 Eh
Sum of electronic and thermal Energies -842.045527 Eh
Sum of electronic and thermal Enthalpies -842.044583 Eh
Sum of electronic and thermal Free Energies -842.110627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4065 -3.5092 -1.3964 4.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1929 -104.8256 -111.2647 -0.2135 -0.9369 -5.9905

Report data Creative Commons License
This HTML file Creative Commons License