GENERAL INFO

Title: 000084624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 3 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: -895.837798135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7469 4.0889 2.0474 4.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8108 -112.3290 -110.1038 17.8087 0.2926 4.9495

JOB |

Energies

Energy Value Units
SCF Done: -895.837829969 Eh
Zero-point correction 0.325662 Eh
Thermal correction to Energy 0.347113 Eh
Thermal correction to Enthalpy 0.348057 Eh
Thermal correction to Gibbs Free Energy 0.272975 Eh
Sum of electronic and zero-point Energies -895.512168 Eh
Sum of electronic and thermal Energies -895.490717 Eh
Sum of electronic and thermal Enthalpies -895.489773 Eh
Sum of electronic and thermal Free Energies -895.564855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5764 4.3823 2.1024 4.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5792 -103.5455 -110.1478 17.2098 -1.0663 7.3186

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