GENERAL INFO

Title: 000241175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147129
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: -783.712333962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3782 -1.7396 -0.1501 4.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5215 -99.3726 -101.4205 16.8034 0.7481 0.3532

JOB |

Energies

Energy Value Units
SCF Done: -783.712346813 Eh
Zero-point correction 0.251975 Eh
Thermal correction to Energy 0.269174 Eh
Thermal correction to Enthalpy 0.270118 Eh
Thermal correction to Gibbs Free Energy 0.205543 Eh
Sum of electronic and zero-point Energies -783.460371 Eh
Sum of electronic and thermal Energies -783.443173 Eh
Sum of electronic and thermal Enthalpies -783.442228 Eh
Sum of electronic and thermal Free Energies -783.506804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4015 -1.6862 0.0017 4.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1293 -99.9342 -101.4543 -16.9056 -0.0610 -0.0346

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