GENERAL INFO

Title: 000045990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31543
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: -805.943009060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6583 -3.1638 -0.6733 10.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.9071 -92.0497 -103.6379 2.7366 -2.6254 0.8869

JOB |

Energies

Energy Value Units
SCF Done: -805.943018796 Eh
Zero-point correction 0.352439 Eh
Thermal correction to Energy 0.371996 Eh
Thermal correction to Enthalpy 0.372940 Eh
Thermal correction to Gibbs Free Energy 0.304954 Eh
Sum of electronic and zero-point Energies -805.590580 Eh
Sum of electronic and thermal Energies -805.571023 Eh
Sum of electronic and thermal Enthalpies -805.570078 Eh
Sum of electronic and thermal Free Energies -805.638065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7693 -3.4025 0.2021 10.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7597 -91.5882 -103.5566 -0.0604 0.4898 1.7552

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