GENERAL INFO

Title: 000283553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO2
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: -868.073457099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4694 2.8305 -0.0139 5.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1626 -123.1484 -125.0556 13.2442 -0.0623 -0.0160

JOB |

Energies

Energy Value Units
SCF Done: -868.073456952 Eh
Zero-point correction 0.407126 Eh
Thermal correction to Energy 0.430338 Eh
Thermal correction to Enthalpy 0.431282 Eh
Thermal correction to Gibbs Free Energy 0.351358 Eh
Sum of electronic and zero-point Energies -867.666331 Eh
Sum of electronic and thermal Energies -867.643119 Eh
Sum of electronic and thermal Enthalpies -867.642175 Eh
Sum of electronic and thermal Free Energies -867.722099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4544 -2.8540 -0.0023 5.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7905 -123.4582 -125.0558 13.9163 0.0023 0.0090

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