GENERAL INFO

Title: 000184033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 O 8
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: -1336.00413927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2437 2.5839 -3.5362 4.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0295 -175.3548 -123.2383 16.4259 1.6746 -3.6689

JOB |

Energies

Energy Value Units
SCF Done: -1336.00424536 Eh
Zero-point correction 0.437890 Eh
Thermal correction to Energy 0.467832 Eh
Thermal correction to Enthalpy 0.468776 Eh
Thermal correction to Gibbs Free Energy 0.377552 Eh
Sum of electronic and zero-point Energies -1335.566355 Eh
Sum of electronic and thermal Energies -1335.536413 Eh
Sum of electronic and thermal Enthalpies -1335.535469 Eh
Sum of electronic and thermal Free Energies -1335.626693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3744 -1.3524 -4.0917 4.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3395 -172.5484 -126.1748 16.5438 2.8190 -12.1176

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