GENERAL INFO

Title: 000001864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -839.107753806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0867 1.6824 0.3620 2.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7713 -81.0874 -105.7426 10.0621 1.9990 3.8132

JOB |

Energies

Energy Value Units
SCF Done: -839.107742606 Eh
Zero-point correction 0.272630 Eh
Thermal correction to Energy 0.290477 Eh
Thermal correction to Enthalpy 0.291421 Eh
Thermal correction to Gibbs Free Energy 0.225418 Eh
Sum of electronic and zero-point Energies -838.835113 Eh
Sum of electronic and thermal Energies -838.817266 Eh
Sum of electronic and thermal Enthalpies -838.816322 Eh
Sum of electronic and thermal Free Energies -838.882325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2162 1.4663 -0.5029 2.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8443 -80.0207 -105.4592 -4.7335 3.0837 -5.1741

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