GENERAL INFO

Title: 000227612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.985698057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4765 2.0263 -0.7416 2.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0369 -102.2183 -103.7126 -0.0239 -0.5025 -3.7847

JOB |

Energies

Energy Value Units
SCF Done: -858.985652860 Eh
Zero-point correction 0.259319 Eh
Thermal correction to Energy 0.277272 Eh
Thermal correction to Enthalpy 0.278217 Eh
Thermal correction to Gibbs Free Energy 0.210241 Eh
Sum of electronic and zero-point Energies -858.726334 Eh
Sum of electronic and thermal Energies -858.708380 Eh
Sum of electronic and thermal Enthalpies -858.707436 Eh
Sum of electronic and thermal Free Energies -858.775412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8064 1.6861 0.8558 2.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6001 -101.8599 -103.5981 1.9999 -1.2557 3.4616

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