GENERAL INFO

Title: 000117465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -881.007260014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8009 -0.5080 0.1443 0.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9772 -106.5464 -107.8539 1.5198 4.6712 -9.3062

JOB |

Energies

Energy Value Units
SCF Done: -881.007160782 Eh
Zero-point correction 0.359062 Eh
Thermal correction to Energy 0.381128 Eh
Thermal correction to Enthalpy 0.382073 Eh
Thermal correction to Gibbs Free Energy 0.305759 Eh
Sum of electronic and zero-point Energies -880.648099 Eh
Sum of electronic and thermal Energies -880.626032 Eh
Sum of electronic and thermal Enthalpies -880.625088 Eh
Sum of electronic and thermal Free Energies -880.701402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9376 -0.1946 0.0665 0.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6922 -99.5347 -114.9326 -1.3982 0.0796 -7.0354

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