GENERAL INFO

Title: 000213655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2
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: -945.344921730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1927 2.0530 0.1907 3.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0902 -138.9059 -136.9464 -7.4392 -1.7173 -2.3065

JOB |

Energies

Energy Value Units
SCF Done: -945.344825217 Eh
Zero-point correction 0.442205 Eh
Thermal correction to Energy 0.464978 Eh
Thermal correction to Enthalpy 0.465922 Eh
Thermal correction to Gibbs Free Energy 0.388440 Eh
Sum of electronic and zero-point Energies -944.902620 Eh
Sum of electronic and thermal Energies -944.879848 Eh
Sum of electronic and thermal Enthalpies -944.878903 Eh
Sum of electronic and thermal Free Energies -944.956385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2153 2.0250 -0.0640 3.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1424 -140.0141 -136.3046 -8.3782 0.8057 -1.6780

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