GENERAL INFO

Title: 000216244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O4
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: -646.628737852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7148 -6.4500 -1.4753 6.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2011 -80.4035 -69.5549 -10.6216 0.2442 3.1021

JOB |

Energies

Energy Value Units
SCF Done: -646.628790125 Eh
Zero-point correction 0.215045 Eh
Thermal correction to Energy 0.228168 Eh
Thermal correction to Enthalpy 0.229112 Eh
Thermal correction to Gibbs Free Energy 0.177150 Eh
Sum of electronic and zero-point Energies -646.413745 Eh
Sum of electronic and thermal Energies -646.400622 Eh
Sum of electronic and thermal Enthalpies -646.399678 Eh
Sum of electronic and thermal Free Energies -646.451640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8959 6.1647 1.6406 6.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0406 -83.6210 -69.2931 7.3275 0.4654 2.8831

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