GENERAL INFO

Title: 000241650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3
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: -745.723965339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1391 -0.6158 -1.1789 2.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4847 -87.7423 -95.0901 7.4070 -1.8115 3.9865

JOB |

Energies

Energy Value Units
SCF Done: -745.723977441 Eh
Zero-point correction 0.251836 Eh
Thermal correction to Energy 0.266266 Eh
Thermal correction to Enthalpy 0.267210 Eh
Thermal correction to Gibbs Free Energy 0.209123 Eh
Sum of electronic and zero-point Energies -745.472141 Eh
Sum of electronic and thermal Energies -745.457711 Eh
Sum of electronic and thermal Enthalpies -745.456767 Eh
Sum of electronic and thermal Free Energies -745.514854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1861 0.3892 -1.1888 2.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8501 -87.3255 -94.5848 6.8195 1.8107 -4.3930

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