GENERAL INFO

Title: 000151005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -841.722173763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1629 -0.3213 0.2829 0.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9376 -92.7101 -104.6187 16.7072 3.2909 4.1348

JOB |

Energies

Energy Value Units
SCF Done: -841.722171343 Eh
Zero-point correction 0.328288 Eh
Thermal correction to Energy 0.349610 Eh
Thermal correction to Enthalpy 0.350554 Eh
Thermal correction to Gibbs Free Energy 0.275782 Eh
Sum of electronic and zero-point Energies -841.393883 Eh
Sum of electronic and thermal Energies -841.372561 Eh
Sum of electronic and thermal Enthalpies -841.371617 Eh
Sum of electronic and thermal Free Energies -841.446389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1471 -0.3262 0.2861 0.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6318 -91.8740 -104.8057 16.0251 3.6669 3.8494

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