GENERAL INFO

Title: 000205918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124461
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: -837.942887039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 1.5605 -0.8265 2.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9255 -104.1120 -110.3605 3.8989 -4.4930 -9.2637

JOB |

Energies

Energy Value Units
SCF Done: -837.942915236 Eh
Zero-point correction 0.250498 Eh
Thermal correction to Energy 0.267135 Eh
Thermal correction to Enthalpy 0.268080 Eh
Thermal correction to Gibbs Free Energy 0.203707 Eh
Sum of electronic and zero-point Energies -837.692417 Eh
Sum of electronic and thermal Energies -837.675780 Eh
Sum of electronic and thermal Enthalpies -837.674836 Eh
Sum of electronic and thermal Free Energies -837.739208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6759 1.6886 -0.8735 2.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1593 -105.6192 -110.8460 3.7386 -5.6063 -8.1173

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