GENERAL INFO

Title: 000053868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35077
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: -805.567722679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0002 2.5852 4.7121 5.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0039 -108.2218 -109.3353 1.0533 0.0127 2.2436

JOB |

Energies

Energy Value Units
SCF Done: -805.567726465 Eh
Zero-point correction 0.338850 Eh
Thermal correction to Energy 0.358872 Eh
Thermal correction to Enthalpy 0.359816 Eh
Thermal correction to Gibbs Free Energy 0.287713 Eh
Sum of electronic and zero-point Energies -805.228877 Eh
Sum of electronic and thermal Energies -805.208855 Eh
Sum of electronic and thermal Enthalpies -805.207910 Eh
Sum of electronic and thermal Free Energies -805.280014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9613 -2.6896 -4.6616 5.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7662 -107.8060 -110.2904 -0.2474 0.2756 2.2934

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