GENERAL INFO

Title: 000228843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO
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: -554.947760829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7149 -4.2603 0.1323 4.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8610 -82.8668 -75.9638 -8.9596 -0.6960 -2.6948

JOB |

Energies

Energy Value Units
SCF Done: -554.947787024 Eh
Zero-point correction 0.187948 Eh
Thermal correction to Energy 0.200391 Eh
Thermal correction to Enthalpy 0.201336 Eh
Thermal correction to Gibbs Free Energy 0.149316 Eh
Sum of electronic and zero-point Energies -554.759839 Eh
Sum of electronic and thermal Energies -554.747396 Eh
Sum of electronic and thermal Enthalpies -554.746451 Eh
Sum of electronic and thermal Free Energies -554.798471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3954 -3.4044 2.7520 4.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4402 -83.9222 -76.9687 -6.3543 4.3325 3.6621

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