GENERAL INFO

Title: 000142460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -879.738610472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.5116 0.0007 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2093 -105.4630 -113.3769 0.0048 7.1589 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -879.738656264 Eh
Zero-point correction 0.336120 Eh
Thermal correction to Energy 0.356505 Eh
Thermal correction to Enthalpy 0.357449 Eh
Thermal correction to Gibbs Free Energy 0.283777 Eh
Sum of electronic and zero-point Energies -879.402536 Eh
Sum of electronic and thermal Energies -879.382151 Eh
Sum of electronic and thermal Enthalpies -879.381207 Eh
Sum of electronic and thermal Free Energies -879.454879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.5117 -0.0005 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7237 -104.9920 -113.8629 -0.0021 -5.6132 -0.0010

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