GENERAL INFO

Title: 000283298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180316
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: -784.770128099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2054 -0.6445 -0.4217 1.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3893 -102.8532 -104.3704 0.0032 0.7886 -0.6828

JOB |

Energies

Energy Value Units
SCF Done: -784.770130973 Eh
Zero-point correction 0.265397 Eh
Thermal correction to Energy 0.281186 Eh
Thermal correction to Enthalpy 0.282130 Eh
Thermal correction to Gibbs Free Energy 0.222086 Eh
Sum of electronic and zero-point Energies -784.504734 Eh
Sum of electronic and thermal Energies -784.488945 Eh
Sum of electronic and thermal Enthalpies -784.488000 Eh
Sum of electronic and thermal Free Energies -784.548045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2386 0.5870 0.4101 1.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0977 -103.0021 -104.3205 0.2377 -0.7572 -0.6920

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