GENERAL INFO

Title: 000045966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.959310182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2113 1.4294 0.8267 10.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0584 -90.4957 -105.6050 3.6755 -10.0135 2.6446

JOB |

Energies

Energy Value Units
SCF Done: -805.959303864 Eh
Zero-point correction 0.352546 Eh
Thermal correction to Energy 0.372898 Eh
Thermal correction to Enthalpy 0.373842 Eh
Thermal correction to Gibbs Free Energy 0.303753 Eh
Sum of electronic and zero-point Energies -805.606758 Eh
Sum of electronic and thermal Energies -805.586406 Eh
Sum of electronic and thermal Enthalpies -805.585461 Eh
Sum of electronic and thermal Free Energies -805.655551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1785 -1.4497 -0.8925 10.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3273 -90.1488 -105.7885 -1.1872 10.0588 1.8814

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