GENERAL INFO

Title: 000270940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172378
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: -879.677594852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6532 0.3948 -3.1694 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3298 -102.8049 -108.8135 1.8556 -5.7523 3.8733

JOB |

Energies

Energy Value Units
SCF Done: -879.677560812 Eh
Zero-point correction 0.330547 Eh
Thermal correction to Energy 0.352391 Eh
Thermal correction to Enthalpy 0.353335 Eh
Thermal correction to Gibbs Free Energy 0.275731 Eh
Sum of electronic and zero-point Energies -879.347013 Eh
Sum of electronic and thermal Energies -879.325170 Eh
Sum of electronic and thermal Enthalpies -879.324226 Eh
Sum of electronic and thermal Free Energies -879.401830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5376 0.5847 3.1984 3.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9295 -101.2454 -110.4610 0.2491 5.0346 1.1093

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