GENERAL INFO

Title: 000242312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.576034209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4231 2.1549 0.0031 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4655 -108.1969 -112.5857 -7.4385 -0.0576 0.0259

JOB |

Energies

Energy Value Units
SCF Done: -789.576033258 Eh
Zero-point correction 0.352384 Eh
Thermal correction to Energy 0.372299 Eh
Thermal correction to Enthalpy 0.373244 Eh
Thermal correction to Gibbs Free Energy 0.300374 Eh
Sum of electronic and zero-point Energies -789.223650 Eh
Sum of electronic and thermal Energies -789.203734 Eh
Sum of electronic and thermal Enthalpies -789.202790 Eh
Sum of electronic and thermal Free Energies -789.275659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4333 2.1482 0.0008 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5505 -108.0748 -112.5859 8.2180 -0.0117 0.0024

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