GENERAL INFO

Title: 000222931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO2
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: -791.968826150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5353 -2.0658 -0.0006 2.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1559 -110.0306 -110.5873 6.4727 0.0012 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -791.968861498 Eh
Zero-point correction 0.401073 Eh
Thermal correction to Energy 0.420018 Eh
Thermal correction to Enthalpy 0.420962 Eh
Thermal correction to Gibbs Free Energy 0.353062 Eh
Sum of electronic and zero-point Energies -791.567788 Eh
Sum of electronic and thermal Energies -791.548843 Eh
Sum of electronic and thermal Enthalpies -791.547899 Eh
Sum of electronic and thermal Free Energies -791.615799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5088 -2.0852 0.0002 2.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0639 -110.1812 -110.5869 -6.4790 0.0004 0.0008

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