GENERAL INFO

Title: 000027347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18580
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: -730.400916518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4251 2.9042 1.2858 3.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4543 -106.0116 -105.1568 -2.4054 -9.4055 -4.5100

JOB |

Energies

Energy Value Units
SCF Done: -730.400884663 Eh
Zero-point correction 0.336161 Eh
Thermal correction to Energy 0.354370 Eh
Thermal correction to Enthalpy 0.355314 Eh
Thermal correction to Gibbs Free Energy 0.287441 Eh
Sum of electronic and zero-point Energies -730.064724 Eh
Sum of electronic and thermal Energies -730.046515 Eh
Sum of electronic and thermal Enthalpies -730.045570 Eh
Sum of electronic and thermal Free Energies -730.113444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7246 2.6167 -1.3033 3.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4756 -108.0587 -102.0561 -10.5000 -2.3695 0.8728

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