GENERAL INFO

Title: 000054607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34702
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: -730.438353125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1433 -2.3873 -0.0812 6.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3161 -110.2467 -95.8332 9.2495 3.6410 -1.3266

JOB |

Energies

Energy Value Units
SCF Done: -730.438262505 Eh
Zero-point correction 0.335836 Eh
Thermal correction to Energy 0.353334 Eh
Thermal correction to Enthalpy 0.354278 Eh
Thermal correction to Gibbs Free Energy 0.289432 Eh
Sum of electronic and zero-point Energies -730.102427 Eh
Sum of electronic and thermal Energies -730.084929 Eh
Sum of electronic and thermal Enthalpies -730.083985 Eh
Sum of electronic and thermal Free Energies -730.148830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2287 -3.5944 1.7872 6.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7131 -110.8043 -99.4647 4.6394 -0.2271 7.2721

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