GENERAL INFO

Title: 000272286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -838.932472814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4359 0.6116 -2.3846 5.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6603 -111.9785 -109.4018 10.0281 18.3768 -1.4553

JOB |

Energies

Energy Value Units
SCF Done: -838.932390948 Eh
Zero-point correction 0.272203 Eh
Thermal correction to Energy 0.287416 Eh
Thermal correction to Enthalpy 0.288360 Eh
Thermal correction to Gibbs Free Energy 0.228935 Eh
Sum of electronic and zero-point Energies -838.660187 Eh
Sum of electronic and thermal Energies -838.644975 Eh
Sum of electronic and thermal Enthalpies -838.644031 Eh
Sum of electronic and thermal Free Energies -838.703455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7735 -0.7696 -1.5353 5.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7585 -108.2217 -106.7642 18.0841 3.0195 4.7738

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