GENERAL INFO

Title: 000043450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -805.453485166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7011 -0.7994 2.4853 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5344 -107.1950 -107.6333 -3.8795 9.6863 2.0836

JOB |

Energies

Energy Value Units
SCF Done: -805.453447113 Eh
Zero-point correction 0.335167 Eh
Thermal correction to Energy 0.356189 Eh
Thermal correction to Enthalpy 0.357133 Eh
Thermal correction to Gibbs Free Energy 0.282152 Eh
Sum of electronic and zero-point Energies -805.118280 Eh
Sum of electronic and thermal Energies -805.097258 Eh
Sum of electronic and thermal Enthalpies -805.096314 Eh
Sum of electronic and thermal Free Energies -805.171295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 0.9126 2.4683 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1634 -107.1689 -107.0969 -4.5457 -9.8883 -1.8052

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