GENERAL INFO

Title: 000234340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2
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: -827.619988393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8537 2.6635 -1.7943 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5730 -108.0595 -118.2581 0.7671 -0.6503 8.0475

JOB |

Energies

Energy Value Units
SCF Done: -827.619903073 Eh
Zero-point correction 0.358676 Eh
Thermal correction to Energy 0.377714 Eh
Thermal correction to Enthalpy 0.378659 Eh
Thermal correction to Gibbs Free Energy 0.309990 Eh
Sum of electronic and zero-point Energies -827.261227 Eh
Sum of electronic and thermal Energies -827.242189 Eh
Sum of electronic and thermal Enthalpies -827.241244 Eh
Sum of electronic and thermal Free Energies -827.309913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7595 -2.5894 -1.9869 3.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1387 -106.9920 -119.1393 1.4013 1.4748 -7.3442

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