GENERAL INFO

Title: 000278554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176884
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: -789.545636970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 1.6253 -0.8000 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6504 -109.9016 -109.1371 -2.4118 -1.3926 -2.1914

JOB |

Energies

Energy Value Units
SCF Done: -789.545630642 Eh
Zero-point correction 0.351160 Eh
Thermal correction to Energy 0.370056 Eh
Thermal correction to Enthalpy 0.371000 Eh
Thermal correction to Gibbs Free Energy 0.302234 Eh
Sum of electronic and zero-point Energies -789.194471 Eh
Sum of electronic and thermal Energies -789.175575 Eh
Sum of electronic and thermal Enthalpies -789.174630 Eh
Sum of electronic and thermal Free Energies -789.243397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 -0.2573 -1.8110 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3426 -110.3580 -108.6528 -2.6606 0.9277 2.1974

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