GENERAL INFO

Title: 000247726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3
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: -801.051295246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1742 -0.8662 -0.3210 1.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3919 -104.1226 -106.7368 -6.1593 3.0853 -1.1387

JOB |

Energies

Energy Value Units
SCF Done: -801.051282297 Eh
Zero-point correction 0.263595 Eh
Thermal correction to Energy 0.281794 Eh
Thermal correction to Enthalpy 0.282738 Eh
Thermal correction to Gibbs Free Energy 0.215405 Eh
Sum of electronic and zero-point Energies -800.787687 Eh
Sum of electronic and thermal Energies -800.769489 Eh
Sum of electronic and thermal Enthalpies -800.768544 Eh
Sum of electronic and thermal Free Energies -800.835878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 0.7667 0.2707 1.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2191 -103.1491 -106.9824 6.7519 -2.5939 -1.1062

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