GENERAL INFO

Title: 000192983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114332
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: -675.165332429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1868 1.4404 -0.4181 1.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2357 -92.2313 -100.8634 -2.5791 0.4698 0.5629

JOB |

Energies

Energy Value Units
SCF Done: -675.165334452 Eh
Zero-point correction 0.318574 Eh
Thermal correction to Energy 0.336129 Eh
Thermal correction to Enthalpy 0.337073 Eh
Thermal correction to Gibbs Free Energy 0.274869 Eh
Sum of electronic and zero-point Energies -674.846760 Eh
Sum of electronic and thermal Energies -674.829206 Eh
Sum of electronic and thermal Enthalpies -674.828261 Eh
Sum of electronic and thermal Free Energies -674.890465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1961 -1.4388 0.3966 1.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1999 -92.1667 -100.8218 2.5968 -0.4655 0.6074

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