GENERAL INFO

Title: 000275776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O6
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: -1103.73040441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9734 -7.3726 -1.3279 7.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8647 -135.1447 -133.1567 3.7066 -9.0326 -3.3844

JOB |

Energies

Energy Value Units
SCF Done: -1103.73040338 Eh
Zero-point correction 0.309175 Eh
Thermal correction to Energy 0.331222 Eh
Thermal correction to Enthalpy 0.332166 Eh
Thermal correction to Gibbs Free Energy 0.255063 Eh
Sum of electronic and zero-point Energies -1103.421228 Eh
Sum of electronic and thermal Energies -1103.399182 Eh
Sum of electronic and thermal Enthalpies -1103.398238 Eh
Sum of electronic and thermal Free Energies -1103.475340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4005 7.1958 -1.5718 7.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5702 -135.6536 -132.4343 4.1306 8.7471 5.4021

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