GENERAL INFO

Title: 000265339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O4
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: -879.681987563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 0.4601 0.8474 0.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0682 -107.2106 -107.2715 3.0270 1.0632 2.8534

JOB |

Energies

Energy Value Units
SCF Done: -879.682001006 Eh
Zero-point correction 0.333400 Eh
Thermal correction to Energy 0.355256 Eh
Thermal correction to Enthalpy 0.356200 Eh
Thermal correction to Gibbs Free Energy 0.276312 Eh
Sum of electronic and zero-point Energies -879.348601 Eh
Sum of electronic and thermal Energies -879.326745 Eh
Sum of electronic and thermal Enthalpies -879.325801 Eh
Sum of electronic and thermal Free Energies -879.405689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.4680 -0.8435 0.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1679 -107.1008 -107.3245 -3.1983 -1.0372 2.8478

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