GENERAL INFO

Title: 000076577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -802.508255246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3912 -0.0123 -0.0824 0.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2277 -97.0629 -97.7372 -5.1403 12.9398 15.5914

JOB |

Energies

Energy Value Units
SCF Done: -802.508238417 Eh
Zero-point correction 0.302549 Eh
Thermal correction to Energy 0.322383 Eh
Thermal correction to Enthalpy 0.323327 Eh
Thermal correction to Gibbs Free Energy 0.247220 Eh
Sum of electronic and zero-point Energies -802.205689 Eh
Sum of electronic and thermal Energies -802.185856 Eh
Sum of electronic and thermal Enthalpies -802.184911 Eh
Sum of electronic and thermal Free Energies -802.261019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3878 0.0623 -0.0756 0.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9730 -96.3243 -99.7570 -3.2179 -11.0999 -16.9579

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