GENERAL INFO

Title: 000287075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185138
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: -1103.71940240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3812 -9.3039 -1.6408 9.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6846 -129.8316 -129.4630 -12.9684 0.6629 -0.2413

JOB |

Energies

Energy Value Units
SCF Done: -1103.71940638 Eh
Zero-point correction 0.305979 Eh
Thermal correction to Energy 0.330492 Eh
Thermal correction to Enthalpy 0.331436 Eh
Thermal correction to Gibbs Free Energy 0.248772 Eh
Sum of electronic and zero-point Energies -1103.413427 Eh
Sum of electronic and thermal Energies -1103.388915 Eh
Sum of electronic and thermal Enthalpies -1103.387971 Eh
Sum of electronic and thermal Free Energies -1103.470634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9267 8.5318 -2.5922 9.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4517 -127.3130 -129.8043 -11.5101 0.7440 0.6387

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