GENERAL INFO

Title: 000059970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -804.403507236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2726 1.2639 0.7613 1.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0908 -104.8722 -110.0484 4.3518 5.8799 2.2185

JOB |

Energies

Energy Value Units
SCF Done: -804.403500736 Eh
Zero-point correction 0.320581 Eh
Thermal correction to Energy 0.338046 Eh
Thermal correction to Enthalpy 0.338990 Eh
Thermal correction to Gibbs Free Energy 0.272702 Eh
Sum of electronic and zero-point Energies -804.082920 Eh
Sum of electronic and thermal Energies -804.065455 Eh
Sum of electronic and thermal Enthalpies -804.064511 Eh
Sum of electronic and thermal Free Energies -804.130799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 -1.4544 -0.2957 1.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6689 -104.1414 -110.7260 -6.1350 -4.7328 0.1873

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