GENERAL INFO

Title: 000294302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33NO
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: -796.486581320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1957 -1.8644 2.7859 3.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4457 -124.4104 -122.3777 -9.1451 7.5803 4.1784

JOB |

Energies

Energy Value Units
SCF Done: -796.486549312 Eh
Zero-point correction 0.466336 Eh
Thermal correction to Energy 0.491349 Eh
Thermal correction to Enthalpy 0.492293 Eh
Thermal correction to Gibbs Free Energy 0.407178 Eh
Sum of electronic and zero-point Energies -796.020213 Eh
Sum of electronic and thermal Energies -795.995200 Eh
Sum of electronic and thermal Enthalpies -795.994256 Eh
Sum of electronic and thermal Free Energies -796.079372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1862 0.5672 3.3075 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9305 -120.5324 -126.1586 -5.1900 -10.4263 -3.0349

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