GENERAL INFO

Title: 000296903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189385
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: -785.951326937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4423 0.8935 -2.3181 2.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2682 -107.7837 -101.3325 -5.1796 -2.1196 -2.7943

JOB |

Energies

Energy Value Units
SCF Done: -785.951310417 Eh
Zero-point correction 0.288619 Eh
Thermal correction to Energy 0.303861 Eh
Thermal correction to Enthalpy 0.304806 Eh
Thermal correction to Gibbs Free Energy 0.244018 Eh
Sum of electronic and zero-point Energies -785.662692 Eh
Sum of electronic and thermal Energies -785.647449 Eh
Sum of electronic and thermal Enthalpies -785.646505 Eh
Sum of electronic and thermal Free Energies -785.707292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4574 -2.2752 0.9910 2.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9328 -101.7999 -107.9046 1.6486 4.5598 -3.2097

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