GENERAL INFO

Title: 000247406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.806877485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4710 -0.7908 -0.0379 0.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1557 -98.5594 -104.2922 -1.9533 1.9688 3.9015

JOB |

Energies

Energy Value Units
SCF Done: -784.806857383 Eh
Zero-point correction 0.263344 Eh
Thermal correction to Energy 0.279468 Eh
Thermal correction to Enthalpy 0.280412 Eh
Thermal correction to Gibbs Free Energy 0.219900 Eh
Sum of electronic and zero-point Energies -784.543514 Eh
Sum of electronic and thermal Energies -784.527389 Eh
Sum of electronic and thermal Enthalpies -784.526445 Eh
Sum of electronic and thermal Free Energies -784.586958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2507 0.8246 0.3251 0.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4017 -97.0089 -106.5998 -0.8933 -1.8385 -0.9743

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