GENERAL INFO

Title: 000117265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 N 2 O 4
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: -1077.24775485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6109 -0.5662 0.2468 0.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9603 -131.6181 -144.9311 1.5165 8.2018 -3.6274

JOB |

Energies

Energy Value Units
SCF Done: -1077.24770790 Eh
Zero-point correction 0.496858 Eh
Thermal correction to Energy 0.526194 Eh
Thermal correction to Enthalpy 0.527139 Eh
Thermal correction to Gibbs Free Energy 0.433988 Eh
Sum of electronic and zero-point Energies -1076.750850 Eh
Sum of electronic and thermal Energies -1076.721513 Eh
Sum of electronic and thermal Enthalpies -1076.720569 Eh
Sum of electronic and thermal Free Energies -1076.813720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8190 -0.1674 0.2363 0.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4109 -129.3288 -148.7392 -1.3739 3.5164 -2.4241

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