GENERAL INFO

Title: 000220418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.933463766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4431 -1.7947 0.1486 2.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8890 -92.7818 -101.9768 -5.8393 -5.3045 -2.2025

JOB |

Energies

Energy Value Units
SCF Done: -785.933491493 Eh
Zero-point correction 0.285577 Eh
Thermal correction to Energy 0.302754 Eh
Thermal correction to Enthalpy 0.303698 Eh
Thermal correction to Gibbs Free Energy 0.238848 Eh
Sum of electronic and zero-point Energies -785.647915 Eh
Sum of electronic and thermal Energies -785.630738 Eh
Sum of electronic and thermal Enthalpies -785.629793 Eh
Sum of electronic and thermal Free Energies -785.694644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8793 -1.2933 0.3497 2.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7601 -94.4154 -103.0578 2.7995 -6.2698 0.9074

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