GENERAL INFO

Title: 000023064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -675.135190148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1356 0.9409 1.0212 3.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6732 -89.2328 -93.7451 3.9900 4.2021 3.3198

JOB |

Energies

Energy Value Units
SCF Done: -675.135161925 Eh
Zero-point correction 0.322210 Eh
Thermal correction to Energy 0.337892 Eh
Thermal correction to Enthalpy 0.338836 Eh
Thermal correction to Gibbs Free Energy 0.276077 Eh
Sum of electronic and zero-point Energies -674.812952 Eh
Sum of electronic and thermal Energies -674.797270 Eh
Sum of electronic and thermal Enthalpies -674.796326 Eh
Sum of electronic and thermal Free Energies -674.859085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1269 1.3804 -0.2825 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4577 -87.3564 -95.8698 -4.4565 2.9272 -0.1963

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