GENERAL INFO

Title: 000272767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
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: -783.817470781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3548 0.1734 -2.3015 2.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1390 -85.2282 -101.1963 -8.0277 -2.3324 0.8047

JOB |

Energies

Energy Value Units
SCF Done: -783.817480107 Eh
Zero-point correction 0.254348 Eh
Thermal correction to Energy 0.271459 Eh
Thermal correction to Enthalpy 0.272403 Eh
Thermal correction to Gibbs Free Energy 0.207018 Eh
Sum of electronic and zero-point Energies -783.563132 Eh
Sum of electronic and thermal Energies -783.546021 Eh
Sum of electronic and thermal Enthalpies -783.545077 Eh
Sum of electronic and thermal Free Energies -783.610462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 0.1270 -2.3314 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6049 -86.6196 -101.6677 -8.5298 0.0483 2.7925

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