GENERAL INFO

Title: 000231280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.797855126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3374 -1.8757 6.3940 7.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5832 -93.2862 -97.4818 -4.5328 17.4782 4.4131

JOB |

Energies

Energy Value Units
SCF Done: -761.797842178 Eh
Zero-point correction 0.237759 Eh
Thermal correction to Energy 0.253931 Eh
Thermal correction to Enthalpy 0.254875 Eh
Thermal correction to Gibbs Free Energy 0.191730 Eh
Sum of electronic and zero-point Energies -761.560083 Eh
Sum of electronic and thermal Energies -761.543911 Eh
Sum of electronic and thermal Enthalpies -761.542967 Eh
Sum of electronic and thermal Free Energies -761.606112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5943 2.1589 -6.1614 7.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3656 -93.8751 -99.6651 4.9148 -15.5450 5.2851

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