GENERAL INFO

Title: 000274653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169711
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: -761.778703601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6732 0.0031 -0.0894 1.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9631 -104.2937 -92.4994 -0.1717 -3.6837 2.7712

JOB |

Energies

Energy Value Units
SCF Done: -761.778706917 Eh
Zero-point correction 0.237793 Eh
Thermal correction to Energy 0.253434 Eh
Thermal correction to Enthalpy 0.254378 Eh
Thermal correction to Gibbs Free Energy 0.194670 Eh
Sum of electronic and zero-point Energies -761.540914 Eh
Sum of electronic and thermal Energies -761.525273 Eh
Sum of electronic and thermal Enthalpies -761.524329 Eh
Sum of electronic and thermal Free Energies -761.584037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6750 0.0620 -0.0148 1.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2274 -93.0613 -103.5503 3.1424 2.0058 3.9323

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