GENERAL INFO

Title: 000184293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112771
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: -842.485660556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1368 3.2629 -0.9460 5.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7137 -110.9350 -128.5844 -8.6582 -9.7630 -0.3902

JOB |

Energies

Energy Value Units
SCF Done: -842.485633326 Eh
Zero-point correction 0.325033 Eh
Thermal correction to Energy 0.344026 Eh
Thermal correction to Enthalpy 0.344970 Eh
Thermal correction to Gibbs Free Energy 0.277826 Eh
Sum of electronic and zero-point Energies -842.160601 Eh
Sum of electronic and thermal Energies -842.141607 Eh
Sum of electronic and thermal Enthalpies -842.140663 Eh
Sum of electronic and thermal Free Energies -842.207807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8462 -3.5070 -1.2497 5.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0458 -113.3509 -128.7555 -7.8476 7.0572 3.5541

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