GENERAL INFO

Title: 000064657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -921.136718413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2485 0.4489 -0.1791 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9404 -120.4050 -122.0821 3.3331 -2.3084 -2.8818

JOB |

Energies

Energy Value Units
SCF Done: -921.136718484 Eh
Zero-point correction 0.399153 Eh
Thermal correction to Energy 0.418825 Eh
Thermal correction to Enthalpy 0.419770 Eh
Thermal correction to Gibbs Free Energy 0.348838 Eh
Sum of electronic and zero-point Energies -920.737566 Eh
Sum of electronic and thermal Energies -920.717893 Eh
Sum of electronic and thermal Enthalpies -920.716949 Eh
Sum of electronic and thermal Free Energies -920.787880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2437 -0.3532 0.3727 3.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8449 -122.7055 -119.6838 -2.1795 3.4296 -2.6499

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