GENERAL INFO

Title: 000087986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62799
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: -880.922605177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 0.0639 3.2133 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5034 -115.1111 -113.0497 -7.5157 0.0972 0.0415

JOB |

Energies

Energy Value Units
SCF Done: -880.922617460 Eh
Zero-point correction 0.355667 Eh
Thermal correction to Energy 0.378446 Eh
Thermal correction to Enthalpy 0.379390 Eh
Thermal correction to Gibbs Free Energy 0.298571 Eh
Sum of electronic and zero-point Energies -880.566950 Eh
Sum of electronic and thermal Energies -880.544172 Eh
Sum of electronic and thermal Enthalpies -880.543228 Eh
Sum of electronic and thermal Free Energies -880.624047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0232 3.2138 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3025 -115.3116 -112.5132 -6.9951 0.0525 0.0158

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