GENERAL INFO

Title: 000236343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136471
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: -747.947753041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1395 -0.0077 -0.4832 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9901 -111.3530 -101.9670 -0.0676 -2.2420 0.0433

JOB |

Energies

Energy Value Units
SCF Done: -747.947724188 Eh
Zero-point correction 0.281591 Eh
Thermal correction to Energy 0.297416 Eh
Thermal correction to Enthalpy 0.298361 Eh
Thermal correction to Gibbs Free Energy 0.235883 Eh
Sum of electronic and zero-point Energies -747.666133 Eh
Sum of electronic and thermal Energies -747.650308 Eh
Sum of electronic and thermal Enthalpies -747.649364 Eh
Sum of electronic and thermal Free Energies -747.711841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1491 -0.0009 0.4159 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6408 -111.3535 -102.0784 0.0039 -1.5542 -0.0115

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