GENERAL INFO

Title: 000239821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153666
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: -761.724803813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9357 3.7247 1.6363 4.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7347 -91.8735 -100.9905 13.6602 4.3893 -0.2575

JOB |

Energies

Energy Value Units
SCF Done: -761.724764519 Eh
Zero-point correction 0.236072 Eh
Thermal correction to Energy 0.252040 Eh
Thermal correction to Enthalpy 0.252984 Eh
Thermal correction to Gibbs Free Energy 0.189323 Eh
Sum of electronic and zero-point Energies -761.488692 Eh
Sum of electronic and thermal Energies -761.472725 Eh
Sum of electronic and thermal Enthalpies -761.471781 Eh
Sum of electronic and thermal Free Energies -761.535441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9674 3.9959 -0.6753 4.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7828 -94.2814 -98.3779 13.9294 -3.3698 -3.7922

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