GENERAL INFO

Title: 000196743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 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: -1007.92203576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9366 1.8421 -4.9534 5.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1951 -136.6853 -115.2821 11.9627 -4.6078 3.4718

JOB |

Energies

Energy Value Units
SCF Done: -1007.92203597 Eh
Zero-point correction 0.239779 Eh
Thermal correction to Energy 0.260333 Eh
Thermal correction to Enthalpy 0.261277 Eh
Thermal correction to Gibbs Free Energy 0.189037 Eh
Sum of electronic and zero-point Energies -1007.682257 Eh
Sum of electronic and thermal Energies -1007.661703 Eh
Sum of electronic and thermal Enthalpies -1007.660759 Eh
Sum of electronic and thermal Free Energies -1007.732999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3258 -3.7743 3.4675 5.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7126 -134.4476 -115.3117 -13.0323 -1.6114 -5.9659

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