GENERAL INFO

Title: 000258138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161238
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: -837.936457231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1731 0.9175 2.2395 4.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2376 -106.5282 -109.8468 -4.2149 -2.8641 -1.8655

JOB |

Energies

Energy Value Units
SCF Done: -837.936415181 Eh
Zero-point correction 0.250689 Eh
Thermal correction to Energy 0.267197 Eh
Thermal correction to Enthalpy 0.268141 Eh
Thermal correction to Gibbs Free Energy 0.202885 Eh
Sum of electronic and zero-point Energies -837.685727 Eh
Sum of electronic and thermal Energies -837.669218 Eh
Sum of electronic and thermal Enthalpies -837.668274 Eh
Sum of electronic and thermal Free Energies -837.733530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1660 -0.2803 2.4161 4.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4839 -105.7514 -110.6841 -3.5378 3.2922 0.8010

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