GENERAL INFO

Title: 000077656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55678
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: -879.734793595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.9226 -0.0026 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8610 -110.4944 -109.1498 0.0041 -3.0434 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -879.734781693 Eh
Zero-point correction 0.336434 Eh
Thermal correction to Energy 0.357142 Eh
Thermal correction to Enthalpy 0.358086 Eh
Thermal correction to Gibbs Free Energy 0.282238 Eh
Sum of electronic and zero-point Energies -879.398347 Eh
Sum of electronic and thermal Energies -879.377640 Eh
Sum of electronic and thermal Enthalpies -879.376696 Eh
Sum of electronic and thermal Free Energies -879.452544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9226 -0.0003 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8000 -110.5177 -109.2110 0.0013 -2.8746 -0.0013

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