GENERAL INFO

Title: 000169886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: -712.207962075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2380 1.6236 -3.2753 3.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8384 -82.1358 -101.1955 2.0264 2.9467 0.0634

JOB |

Energies

Energy Value Units
SCF Done: -712.207990285 Eh
Zero-point correction 0.315577 Eh
Thermal correction to Energy 0.333636 Eh
Thermal correction to Enthalpy 0.334580 Eh
Thermal correction to Gibbs Free Energy 0.269598 Eh
Sum of electronic and zero-point Energies -711.892414 Eh
Sum of electronic and thermal Energies -711.874355 Eh
Sum of electronic and thermal Enthalpies -711.873410 Eh
Sum of electronic and thermal Free Energies -711.938392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0335 1.8041 3.1884 3.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1738 -82.6983 -101.4826 -3.4499 3.2909 -0.6260

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