GENERAL INFO

Title: 000117517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89482
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: -841.755434680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 3.1165 -4.1839 5.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7164 -111.6602 -108.3584 0.5329 0.1646 7.0987

JOB |

Energies

Energy Value Units
SCF Done: -841.755426243 Eh
Zero-point correction 0.330328 Eh
Thermal correction to Energy 0.351402 Eh
Thermal correction to Enthalpy 0.352346 Eh
Thermal correction to Gibbs Free Energy 0.275493 Eh
Sum of electronic and zero-point Energies -841.425099 Eh
Sum of electronic and thermal Energies -841.404024 Eh
Sum of electronic and thermal Enthalpies -841.403080 Eh
Sum of electronic and thermal Free Energies -841.479933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 3.1350 4.1701 5.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7038 -112.1090 -108.5566 0.0550 0.1443 -7.4260

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