GENERAL INFO

Title: 000191388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -998.488655151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8694 3.3586 0.0537 5.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1656 -136.8691 -130.2170 -18.8552 -12.1860 -0.9328

JOB |

Energies

Energy Value Units
SCF Done: -998.488590737 Eh
Zero-point correction 0.425087 Eh
Thermal correction to Energy 0.450985 Eh
Thermal correction to Enthalpy 0.451929 Eh
Thermal correction to Gibbs Free Energy 0.366891 Eh
Sum of electronic and zero-point Energies -998.063503 Eh
Sum of electronic and thermal Energies -998.037606 Eh
Sum of electronic and thermal Enthalpies -998.036662 Eh
Sum of electronic and thermal Free Energies -998.121700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0260 1.3554 -2.8096 5.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3157 -134.5243 -133.5191 -6.2861 22.4451 4.6843

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