GENERAL INFO

Title: 000117466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89522
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: -879.776808083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1390 -0.1641 -0.0974 0.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1067 -102.0392 -108.9351 5.6037 13.3191 -14.2867

JOB |

Energies

Energy Value Units
SCF Done: -879.776770627 Eh
Zero-point correction 0.335211 Eh
Thermal correction to Energy 0.356260 Eh
Thermal correction to Enthalpy 0.357204 Eh
Thermal correction to Gibbs Free Energy 0.281730 Eh
Sum of electronic and zero-point Energies -879.441560 Eh
Sum of electronic and thermal Energies -879.420511 Eh
Sum of electronic and thermal Enthalpies -879.419567 Eh
Sum of electronic and thermal Free Energies -879.495040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1195 -0.1720 0.1092 0.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5567 -101.4932 -111.0407 -4.7973 11.9272 15.2625

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