GENERAL INFO

Title: 000258994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO3
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: -943.214939183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2195 -3.6051 0.1160 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5402 -126.9756 -130.2217 15.8097 0.1477 0.3258

JOB |

Energies

Energy Value Units
SCF Done: -943.214931497 Eh
Zero-point correction 0.411420 Eh
Thermal correction to Energy 0.435538 Eh
Thermal correction to Enthalpy 0.436482 Eh
Thermal correction to Gibbs Free Energy 0.353655 Eh
Sum of electronic and zero-point Energies -942.803511 Eh
Sum of electronic and thermal Energies -942.779394 Eh
Sum of electronic and thermal Enthalpies -942.778450 Eh
Sum of electronic and thermal Free Energies -942.861277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2287 -3.6060 -0.0462 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7095 -126.8016 -130.2067 -16.6656 0.0166 0.1814

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