GENERAL INFO

Title: 000083944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 8
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: -1198.78022133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5437 -4.1830 1.0580 4.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4714 -131.6147 -139.9114 -1.1801 -17.6248 1.1537

JOB |

Energies

Energy Value Units
SCF Done: -1198.78015414 Eh
Zero-point correction 0.302998 Eh
Thermal correction to Energy 0.324921 Eh
Thermal correction to Enthalpy 0.325866 Eh
Thermal correction to Gibbs Free Energy 0.249738 Eh
Sum of electronic and zero-point Energies -1198.477156 Eh
Sum of electronic and thermal Energies -1198.455233 Eh
Sum of electronic and thermal Enthalpies -1198.454289 Eh
Sum of electronic and thermal Free Energies -1198.530416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9638 4.0570 -0.8277 4.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7136 -132.6558 -138.4734 11.1409 14.9990 -2.6971

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