GENERAL INFO

Title: 000285789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179030
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: -1103.63444625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6640 5.2875 0.1531 7.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5544 -138.7616 -134.7991 -1.6284 -9.4036 3.5048

JOB |

Energies

Energy Value Units
SCF Done: -1103.63448758 Eh
Zero-point correction 0.309613 Eh
Thermal correction to Energy 0.332277 Eh
Thermal correction to Enthalpy 0.333221 Eh
Thermal correction to Gibbs Free Energy 0.253364 Eh
Sum of electronic and zero-point Energies -1103.324875 Eh
Sum of electronic and thermal Energies -1103.302210 Eh
Sum of electronic and thermal Enthalpies -1103.301266 Eh
Sum of electronic and thermal Free Energies -1103.381124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0864 3.1344 0.1387 7.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2471 -140.4468 -135.5243 3.7619 -10.1466 -0.1054

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