GENERAL INFO

Title: 000135240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -752.473366457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4487 -0.5912 2.8298 3.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1904 -107.3009 -112.0704 2.1035 -1.9854 -0.4442

JOB |

Energies

Energy Value Units
SCF Done: -752.473400429 Eh
Zero-point correction 0.357023 Eh
Thermal correction to Energy 0.373468 Eh
Thermal correction to Enthalpy 0.374412 Eh
Thermal correction to Gibbs Free Energy 0.313419 Eh
Sum of electronic and zero-point Energies -752.116377 Eh
Sum of electronic and thermal Energies -752.099932 Eh
Sum of electronic and thermal Enthalpies -752.098988 Eh
Sum of electronic and thermal Free Energies -752.159981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4343 1.1912 -2.6472 3.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8540 -107.1765 -112.2712 -2.6364 1.0629 0.5137

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