GENERAL INFO

Title: 000214258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128065
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: -783.837002160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7861 0.9099 -0.9922 3.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6661 -101.3620 -103.3295 15.1235 1.6231 9.4165

JOB |

Energies

Energy Value Units
SCF Done: -783.837014849 Eh
Zero-point correction 0.255784 Eh
Thermal correction to Energy 0.272001 Eh
Thermal correction to Enthalpy 0.272946 Eh
Thermal correction to Gibbs Free Energy 0.208754 Eh
Sum of electronic and zero-point Energies -783.581231 Eh
Sum of electronic and thermal Energies -783.565014 Eh
Sum of electronic and thermal Enthalpies -783.564069 Eh
Sum of electronic and thermal Free Energies -783.628261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8384 -0.7842 -0.9500 3.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0283 -100.0851 -105.1148 14.5131 -0.8329 -9.8310

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