GENERAL INFO

Title: 000289366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO7
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: -1084.30073372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2470 0.6382 -2.0556 8.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9082 -118.4819 -125.4564 -11.4424 -14.1815 -3.7441

JOB |

Energies

Energy Value Units
SCF Done: -1084.30069048 Eh
Zero-point correction 0.269012 Eh
Thermal correction to Energy 0.289644 Eh
Thermal correction to Enthalpy 0.290588 Eh
Thermal correction to Gibbs Free Energy 0.216566 Eh
Sum of electronic and zero-point Energies -1084.031678 Eh
Sum of electronic and thermal Energies -1084.011047 Eh
Sum of electronic and thermal Enthalpies -1084.010103 Eh
Sum of electronic and thermal Free Energies -1084.084124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8062 2.7142 2.0866 8.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8874 -112.8053 -125.6948 2.3940 12.1371 0.6363

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