GENERAL INFO

Title: 000262531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO2
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: -747.937803300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3866 0.3638 0.5220 1.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1414 -99.3244 -99.1580 6.3630 4.8128 5.3626

JOB |

Energies

Energy Value Units
SCF Done: -747.937763096 Eh
Zero-point correction 0.278561 Eh
Thermal correction to Energy 0.295326 Eh
Thermal correction to Enthalpy 0.296270 Eh
Thermal correction to Gibbs Free Energy 0.231897 Eh
Sum of electronic and zero-point Energies -747.659202 Eh
Sum of electronic and thermal Energies -747.642437 Eh
Sum of electronic and thermal Enthalpies -747.641493 Eh
Sum of electronic and thermal Free Energies -747.705866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4422 -0.4984 -0.0192 1.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1449 -92.3397 -104.6807 -8.9154 0.0758 0.0803

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