GENERAL INFO

Title: 000026329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 1
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: -730.436282507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5404 3.3701 1.3278 3.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9657 -106.3259 -106.8624 -4.2103 4.6936 3.3564

JOB |

Energies

Energy Value Units
SCF Done: -730.436292059 Eh
Zero-point correction 0.335395 Eh
Thermal correction to Energy 0.353142 Eh
Thermal correction to Enthalpy 0.354087 Eh
Thermal correction to Gibbs Free Energy 0.288466 Eh
Sum of electronic and zero-point Energies -730.100897 Eh
Sum of electronic and thermal Energies -730.083150 Eh
Sum of electronic and thermal Enthalpies -730.082205 Eh
Sum of electronic and thermal Free Energies -730.147826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5783 3.4829 -0.9312 3.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7978 -105.2939 -107.5358 4.4272 5.1582 -3.1020

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