GENERAL INFO

Title: 000293293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3
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: -762.904166233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7634 5.7219 0.5826 7.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3930 -91.7971 -98.0350 -18.7945 -1.1661 -0.4310

JOB |

Energies

Energy Value Units
SCF Done: -762.904166267 Eh
Zero-point correction 0.259603 Eh
Thermal correction to Energy 0.276018 Eh
Thermal correction to Enthalpy 0.276963 Eh
Thermal correction to Gibbs Free Energy 0.214625 Eh
Sum of electronic and zero-point Energies -762.644563 Eh
Sum of electronic and thermal Energies -762.628148 Eh
Sum of electronic and thermal Enthalpies -762.627204 Eh
Sum of electronic and thermal Free Energies -762.689542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7708 5.7453 0.0054 7.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3274 -91.9578 -97.9635 -19.4436 0.0143 0.0166

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