GENERAL INFO

Title: 000124006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 1
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: -858.262098907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6339 1.2656 1.9533 3.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3943 -112.1021 -120.8639 -12.8744 -8.8154 -1.4469

JOB |

Energies

Energy Value Units
SCF Done: -858.262115179 Eh
Zero-point correction 0.297740 Eh
Thermal correction to Energy 0.316380 Eh
Thermal correction to Enthalpy 0.317325 Eh
Thermal correction to Gibbs Free Energy 0.247834 Eh
Sum of electronic and zero-point Energies -857.964375 Eh
Sum of electronic and thermal Energies -857.945735 Eh
Sum of electronic and thermal Enthalpies -857.944791 Eh
Sum of electronic and thermal Free Energies -858.014281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7729 -0.5684 2.0840 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2356 -112.0763 -122.5237 -9.4954 9.0348 -0.9500

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