GENERAL INFO

Title: 000261121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O5
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: -954.845671795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2267 1.2317 -0.3990 3.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2423 -114.3762 -107.9834 2.9784 -6.3501 -0.9738

JOB |

Energies

Energy Value Units
SCF Done: -954.845736511 Eh
Zero-point correction 0.341170 Eh
Thermal correction to Energy 0.361391 Eh
Thermal correction to Enthalpy 0.362335 Eh
Thermal correction to Gibbs Free Energy 0.292455 Eh
Sum of electronic and zero-point Energies -954.504567 Eh
Sum of electronic and thermal Energies -954.484345 Eh
Sum of electronic and thermal Enthalpies -954.483401 Eh
Sum of electronic and thermal Free Energies -954.553281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1694 1.3917 0.3077 3.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8716 -113.7772 -108.0588 -3.8003 -5.5902 2.2481

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