GENERAL INFO

Title: 000299275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188198
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: -827.605399838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6788 -1.1910 -0.4572 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3328 -100.0254 -115.8886 0.7475 0.9773 -2.9873

JOB |

Energies

Energy Value Units
SCF Done: -827.605388794 Eh
Zero-point correction 0.353886 Eh
Thermal correction to Energy 0.375974 Eh
Thermal correction to Enthalpy 0.376918 Eh
Thermal correction to Gibbs Free Energy 0.298642 Eh
Sum of electronic and zero-point Energies -827.251503 Eh
Sum of electronic and thermal Energies -827.229415 Eh
Sum of electronic and thermal Enthalpies -827.228471 Eh
Sum of electronic and thermal Free Energies -827.306747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5958 1.4007 -0.5121 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8876 -99.8461 -116.1411 -1.1913 -1.1319 2.1312

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