GENERAL INFO

Title: 000045976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -883.258137244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9483 6.7443 0.1635 9.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9458 -89.4436 -115.1519 -16.2742 -3.7529 -0.2553

JOB |

Energies

Energy Value Units
SCF Done: -883.258101265 Eh
Zero-point correction 0.389098 Eh
Thermal correction to Energy 0.410433 Eh
Thermal correction to Enthalpy 0.411377 Eh
Thermal correction to Gibbs Free Energy 0.337241 Eh
Sum of electronic and zero-point Energies -882.869004 Eh
Sum of electronic and thermal Energies -882.847669 Eh
Sum of electronic and thermal Enthalpies -882.846725 Eh
Sum of electronic and thermal Free Energies -882.920860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7050 -5.7786 -0.0440 9.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7832 -92.6075 -115.3678 -7.1479 0.5175 -0.0412

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