GENERAL INFO

Title: 000219352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO6
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: -1009.29113587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0344 0.6620 -1.7882 2.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8811 -112.2037 -120.1115 -5.4535 -3.3446 10.0863

JOB |

Energies

Energy Value Units
SCF Done: -1009.29116397 Eh
Zero-point correction 0.268214 Eh
Thermal correction to Energy 0.288044 Eh
Thermal correction to Enthalpy 0.288988 Eh
Thermal correction to Gibbs Free Energy 0.214487 Eh
Sum of electronic and zero-point Energies -1009.022950 Eh
Sum of electronic and thermal Energies -1009.003120 Eh
Sum of electronic and thermal Enthalpies -1009.002176 Eh
Sum of electronic and thermal Free Energies -1009.076677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0293 0.1466 -1.9038 2.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3059 -108.5404 -125.5129 -4.0319 2.5011 -5.1329

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