GENERAL INFO

Title: 000104234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 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: -946.801376483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 -2.8508 -3.3444 4.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2037 -140.4468 -128.9195 5.3976 0.0438 -12.2038

JOB |

Energies

Energy Value Units
SCF Done: -946.801311459 Eh
Zero-point correction 0.476748 Eh
Thermal correction to Energy 0.502331 Eh
Thermal correction to Enthalpy 0.503275 Eh
Thermal correction to Gibbs Free Energy 0.417469 Eh
Sum of electronic and zero-point Energies -946.324563 Eh
Sum of electronic and thermal Energies -946.298981 Eh
Sum of electronic and thermal Enthalpies -946.298037 Eh
Sum of electronic and thermal Free Energies -946.383843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3679 2.6993 3.5148 4.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1323 -140.5492 -130.9222 -4.9996 0.9736 -13.4112

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