GENERAL INFO

Title: 000118082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 3
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: -761.801975033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5818 1.2638 0.0779 4.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3487 -103.4012 -91.8834 4.9487 0.9163 1.0451

JOB |

Energies

Energy Value Units
SCF Done: -761.801979380 Eh
Zero-point correction 0.239209 Eh
Thermal correction to Energy 0.254363 Eh
Thermal correction to Enthalpy 0.255307 Eh
Thermal correction to Gibbs Free Energy 0.195671 Eh
Sum of electronic and zero-point Energies -761.562770 Eh
Sum of electronic and thermal Energies -761.547617 Eh
Sum of electronic and thermal Enthalpies -761.546673 Eh
Sum of electronic and thermal Free Energies -761.606309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5666 -1.3138 -0.1179 4.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4524 -103.5055 -92.0033 4.9601 -0.8334 -1.8863

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