GENERAL INFO

Title: 000012922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -997.355909317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.8708 -1.2039 1.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3930 -138.7198 -131.3453 -0.0016 -0.0014 7.2284

JOB |

Energies

Energy Value Units
SCF Done: -997.355893667 Eh
Zero-point correction 0.412010 Eh
Thermal correction to Energy 0.433038 Eh
Thermal correction to Enthalpy 0.433982 Eh
Thermal correction to Gibbs Free Energy 0.361720 Eh
Sum of electronic and zero-point Energies -996.943883 Eh
Sum of electronic and thermal Energies -996.922856 Eh
Sum of electronic and thermal Enthalpies -996.921912 Eh
Sum of electronic and thermal Free Energies -996.994174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.7897 1.2582 1.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3931 -137.7089 -132.3582 0.0030 0.0031 7.6312

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