GENERAL INFO

Title: 000275328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192038
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: -761.717918522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9569 -4.2009 0.8422 4.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8074 -78.5477 -100.6292 -6.5238 5.7699 8.1453

JOB |

Energies

Energy Value Units
SCF Done: -761.717920307 Eh
Zero-point correction 0.235447 Eh
Thermal correction to Energy 0.252324 Eh
Thermal correction to Enthalpy 0.253268 Eh
Thermal correction to Gibbs Free Energy 0.187491 Eh
Sum of electronic and zero-point Energies -761.482473 Eh
Sum of electronic and thermal Energies -761.465597 Eh
Sum of electronic and thermal Enthalpies -761.464653 Eh
Sum of electronic and thermal Free Energies -761.530429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9894 4.1706 -0.9484 4.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8766 -78.8689 -101.1389 5.7186 -5.5890 7.6982

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