GENERAL INFO

Title: 000239996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -897.056918547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8977 3.8924 -0.2567 4.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9838 -107.3020 -119.1813 -3.1983 0.3489 -0.8145

JOB |

Energies

Energy Value Units
SCF Done: -897.056914612 Eh
Zero-point correction 0.264044 Eh
Thermal correction to Energy 0.282402 Eh
Thermal correction to Enthalpy 0.283347 Eh
Thermal correction to Gibbs Free Energy 0.214290 Eh
Sum of electronic and zero-point Energies -896.792870 Eh
Sum of electronic and thermal Energies -896.774512 Eh
Sum of electronic and thermal Enthalpies -896.773568 Eh
Sum of electronic and thermal Free Energies -896.842625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9187 3.8850 -0.0295 4.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8591 -107.3187 -119.2367 -2.5370 0.0828 -0.0828

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