GENERAL INFO

Title: 000085774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54053
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: -839.057385264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2462 -0.2056 2.6658 2.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1905 -109.3834 -108.1682 7.6066 -6.1045 15.4692

JOB |

Energies

Energy Value Units
SCF Done: -839.057295371 Eh
Zero-point correction 0.267526 Eh
Thermal correction to Energy 0.287068 Eh
Thermal correction to Enthalpy 0.288012 Eh
Thermal correction to Gibbs Free Energy 0.218122 Eh
Sum of electronic and zero-point Energies -838.789769 Eh
Sum of electronic and thermal Energies -838.770227 Eh
Sum of electronic and thermal Enthalpies -838.769283 Eh
Sum of electronic and thermal Free Energies -838.839173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3922 -0.2803 2.5862 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9800 -106.4781 -110.2511 7.7762 -7.5471 14.8469

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