GENERAL INFO

Title: 000117200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89701
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: -881.006502698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3282 0.1145 -0.0979 0.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3808 -101.7185 -116.6038 3.2041 -12.8831 13.7888

JOB |

Energies

Energy Value Units
SCF Done: -881.006397508 Eh
Zero-point correction 0.358073 Eh
Thermal correction to Energy 0.379853 Eh
Thermal correction to Enthalpy 0.380797 Eh
Thermal correction to Gibbs Free Energy 0.302458 Eh
Sum of electronic and zero-point Energies -880.648325 Eh
Sum of electronic and thermal Energies -880.626545 Eh
Sum of electronic and thermal Enthalpies -880.625601 Eh
Sum of electronic and thermal Free Energies -880.703940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2821 -0.1963 0.1111 0.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5278 -101.8724 -118.3398 -1.7334 8.3711 16.1905

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