GENERAL INFO

Title: 000239709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153743
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: -837.881740022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1443 -5.5224 1.2195 5.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1075 -99.0096 -103.5502 0.6240 -5.1454 -0.5907

JOB |

Energies

Energy Value Units
SCF Done: -837.881689365 Eh
Zero-point correction 0.250658 Eh
Thermal correction to Energy 0.267431 Eh
Thermal correction to Enthalpy 0.268375 Eh
Thermal correction to Gibbs Free Energy 0.203414 Eh
Sum of electronic and zero-point Energies -837.631032 Eh
Sum of electronic and thermal Energies -837.614259 Eh
Sum of electronic and thermal Enthalpies -837.613315 Eh
Sum of electronic and thermal Free Energies -837.678276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2640 5.5569 -1.0265 5.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9401 -100.1404 -103.5213 3.1550 3.6972 -1.2723

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