GENERAL INFO

Title: 000117224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89679
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: -881.001447393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1686 -0.1858 -0.0487 0.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2493 -102.3636 -115.7568 -2.9488 -15.6194 -13.3605

JOB |

Energies

Energy Value Units
SCF Done: -881.001459006 Eh
Zero-point correction 0.358393 Eh
Thermal correction to Energy 0.380177 Eh
Thermal correction to Enthalpy 0.381121 Eh
Thermal correction to Gibbs Free Energy 0.304631 Eh
Sum of electronic and zero-point Energies -880.643066 Eh
Sum of electronic and thermal Energies -880.621282 Eh
Sum of electronic and thermal Enthalpies -880.620338 Eh
Sum of electronic and thermal Free Energies -880.696828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 0.2225 0.0575 0.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5480 -102.6793 -117.1547 1.6697 11.3547 -16.6250

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