GENERAL INFO

Title: 000090841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 1 O 3
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: -945.616576405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9276 -2.0499 2.0415 6.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8315 -130.0862 -127.4281 16.1276 -17.4845 5.6092

JOB |

Energies

Energy Value Units
SCF Done: -945.616573835 Eh
Zero-point correction 0.456410 Eh
Thermal correction to Energy 0.481862 Eh
Thermal correction to Enthalpy 0.482806 Eh
Thermal correction to Gibbs Free Energy 0.394498 Eh
Sum of electronic and zero-point Energies -945.160164 Eh
Sum of electronic and thermal Energies -945.134712 Eh
Sum of electronic and thermal Enthalpies -945.133768 Eh
Sum of electronic and thermal Free Energies -945.222076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9185 1.9518 -2.1608 6.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4899 -129.6153 -128.1601 -15.8966 19.0279 5.8554

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