GENERAL INFO

Title: 000205490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.182652254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 2.4372 0.9017 2.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6517 -104.5677 -106.0581 4.3136 1.7931 -0.5662

JOB |

Energies

Energy Value Units
SCF Done: -713.182608822 Eh
Zero-point correction 0.327769 Eh
Thermal correction to Energy 0.344121 Eh
Thermal correction to Enthalpy 0.345065 Eh
Thermal correction to Gibbs Free Energy 0.281547 Eh
Sum of electronic and zero-point Energies -712.854840 Eh
Sum of electronic and thermal Energies -712.838488 Eh
Sum of electronic and thermal Enthalpies -712.837543 Eh
Sum of electronic and thermal Free Energies -712.901062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3137 -2.5758 -0.4293 2.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8912 -104.4577 -105.7228 -5.7851 -1.3310 -0.5629

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