GENERAL INFO

Title: 000071987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46114
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: -839.080310753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3273 0.4089 -0.3614 1.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6477 -90.2106 -98.7281 -8.3833 3.2773 4.7784

JOB |

Energies

Energy Value Units
SCF Done: -839.080314499 Eh
Zero-point correction 0.272349 Eh
Thermal correction to Energy 0.290495 Eh
Thermal correction to Enthalpy 0.291440 Eh
Thermal correction to Gibbs Free Energy 0.224875 Eh
Sum of electronic and zero-point Energies -838.807966 Eh
Sum of electronic and thermal Energies -838.789819 Eh
Sum of electronic and thermal Enthalpies -838.788875 Eh
Sum of electronic and thermal Free Energies -838.855440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3202 0.1282 0.5480 1.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7495 -86.8570 -101.4661 4.6698 6.2910 -0.9734

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