GENERAL INFO

Title: 000030287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -828.759108484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7829 -2.3357 1.5946 2.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8011 -104.8924 -121.1681 -5.2406 0.1608 -1.1076

JOB |

Energies

Energy Value Units
SCF Done: -828.758998680 Eh
Zero-point correction 0.377071 Eh
Thermal correction to Energy 0.398835 Eh
Thermal correction to Enthalpy 0.399779 Eh
Thermal correction to Gibbs Free Energy 0.322262 Eh
Sum of electronic and zero-point Energies -828.381928 Eh
Sum of electronic and thermal Energies -828.360164 Eh
Sum of electronic and thermal Enthalpies -828.359220 Eh
Sum of electronic and thermal Free Energies -828.436737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7801 2.6323 1.0348 2.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4465 -107.7227 -120.1055 -0.8737 5.4058 -1.4678

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