GENERAL INFO

Title: 000270869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.315834483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0877 2.6110 0.0729 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1152 -78.7818 -77.8515 -2.7867 0.0175 -6.4092

JOB |

Energies

Energy Value Units
SCF Done: -557.315873871 Eh
Zero-point correction 0.233871 Eh
Thermal correction to Energy 0.247023 Eh
Thermal correction to Enthalpy 0.247967 Eh
Thermal correction to Gibbs Free Energy 0.193584 Eh
Sum of electronic and zero-point Energies -557.082003 Eh
Sum of electronic and thermal Energies -557.068851 Eh
Sum of electronic and thermal Enthalpies -557.067906 Eh
Sum of electronic and thermal Free Energies -557.122290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 2.5811 0.3139 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4334 -77.3304 -79.0340 -2.8351 -0.3191 -6.4674

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