GENERAL INFO

Title: 000241510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146440
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: -837.887890044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6657 1.9870 1.5180 3.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7834 -108.8299 -107.8502 14.4034 -1.4365 -2.4153

JOB |

Energies

Energy Value Units
SCF Done: -837.887887474 Eh
Zero-point correction 0.249067 Eh
Thermal correction to Energy 0.265838 Eh
Thermal correction to Enthalpy 0.266783 Eh
Thermal correction to Gibbs Free Energy 0.201985 Eh
Sum of electronic and zero-point Energies -837.638820 Eh
Sum of electronic and thermal Energies -837.622049 Eh
Sum of electronic and thermal Enthalpies -837.621105 Eh
Sum of electronic and thermal Free Energies -837.685902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7241 1.0179 2.2401 3.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8035 -107.3403 -110.0673 12.3107 4.3486 -2.2441

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