GENERAL INFO

Title: 000086123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -844.978334900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4647 -4.3508 -1.0585 4.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8994 -120.1308 -105.3195 1.0738 -2.7257 1.5607

JOB |

Energies

Energy Value Units
SCF Done: -844.978301099 Eh
Zero-point correction 0.385614 Eh
Thermal correction to Energy 0.403760 Eh
Thermal correction to Enthalpy 0.404704 Eh
Thermal correction to Gibbs Free Energy 0.338277 Eh
Sum of electronic and zero-point Energies -844.592687 Eh
Sum of electronic and thermal Energies -844.574542 Eh
Sum of electronic and thermal Enthalpies -844.573597 Eh
Sum of electronic and thermal Free Energies -844.640024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 4.4057 0.7969 4.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4844 -119.5630 -106.5650 -2.4148 3.7538 2.0904

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