GENERAL INFO

Title: 000076177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 6
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: -1101.38202104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6189 2.4919 2.3354 3.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9271 -107.5514 -137.2086 10.8796 -4.4735 0.7251

JOB |

Energies

Energy Value Units
SCF Done: -1101.38200767 Eh
Zero-point correction 0.267351 Eh
Thermal correction to Energy 0.288119 Eh
Thermal correction to Enthalpy 0.289063 Eh
Thermal correction to Gibbs Free Energy 0.210792 Eh
Sum of electronic and zero-point Energies -1101.114656 Eh
Sum of electronic and thermal Energies -1101.093888 Eh
Sum of electronic and thermal Enthalpies -1101.092944 Eh
Sum of electronic and thermal Free Energies -1101.171216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0676 2.4362 2.2300 3.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5292 -110.2488 -136.5426 11.2991 -5.9500 0.3334

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