GENERAL INFO

Title: 000127833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -724.822478970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3656 -2.6922 -0.5348 3.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4724 -58.0999 -99.8474 1.2790 -0.8619 -2.8632

JOB |

Energies

Energy Value Units
SCF Done: -724.822490716 Eh
Zero-point correction 0.238698 Eh
Thermal correction to Energy 0.251921 Eh
Thermal correction to Enthalpy 0.252865 Eh
Thermal correction to Gibbs Free Energy 0.199398 Eh
Sum of electronic and zero-point Energies -724.583793 Eh
Sum of electronic and thermal Energies -724.570570 Eh
Sum of electronic and thermal Enthalpies -724.569626 Eh
Sum of electronic and thermal Free Energies -724.623093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8915 2.4930 0.0188 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8446 -58.1170 -100.1570 -1.1070 -0.1297 -0.0824

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