GENERAL INFO

Title: 000206223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3
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: -837.829181374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -1.7288 0.0009 1.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2673 -111.2678 -102.9567 -0.1183 -5.2051 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -837.829179033 Eh
Zero-point correction 0.250611 Eh
Thermal correction to Energy 0.266519 Eh
Thermal correction to Enthalpy 0.267463 Eh
Thermal correction to Gibbs Free Energy 0.206208 Eh
Sum of electronic and zero-point Energies -837.578569 Eh
Sum of electronic and thermal Energies -837.562660 Eh
Sum of electronic and thermal Enthalpies -837.561716 Eh
Sum of electronic and thermal Free Energies -837.622971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.7288 0.0001 1.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1936 -111.5230 -103.0298 0.0018 -5.0716 -0.0043

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