GENERAL INFO

Title: 000117260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89647
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: -880.994717712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5530 0.2714 0.1421 0.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4916 -101.4892 -116.3308 2.7452 -16.0847 10.9118

JOB |

Energies

Energy Value Units
SCF Done: -880.994703006 Eh
Zero-point correction 0.357259 Eh
Thermal correction to Energy 0.379289 Eh
Thermal correction to Enthalpy 0.380233 Eh
Thermal correction to Gibbs Free Energy 0.303233 Eh
Sum of electronic and zero-point Energies -880.637444 Eh
Sum of electronic and thermal Energies -880.615414 Eh
Sum of electronic and thermal Enthalpies -880.614470 Eh
Sum of electronic and thermal Free Energies -880.691470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4298 0.4505 0.1116 0.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0792 -102.0382 -118.2454 1.2085 -10.8628 15.2442

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