GENERAL INFO

Title: 000289246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2
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: -843.630896637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8906 2.1151 -2.7140 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4040 -117.8680 -110.6837 4.8122 -0.0917 -4.8494

JOB |

Energies

Energy Value Units
SCF Done: -843.630902471 Eh
Zero-point correction 0.344042 Eh
Thermal correction to Energy 0.363521 Eh
Thermal correction to Enthalpy 0.364465 Eh
Thermal correction to Gibbs Free Energy 0.295780 Eh
Sum of electronic and zero-point Energies -843.286861 Eh
Sum of electronic and thermal Energies -843.267382 Eh
Sum of electronic and thermal Enthalpies -843.266438 Eh
Sum of electronic and thermal Free Energies -843.335123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0364 1.4709 2.9675 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1145 -114.3254 -110.9010 -7.7796 1.3660 4.3626

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