GENERAL INFO

Title: 000220708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133224
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: -555.054858053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1161 -2.3347 -0.0019 4.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4772 -69.1735 -79.9300 -14.2424 -0.0083 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -555.054839507 Eh
Zero-point correction 0.192806 Eh
Thermal correction to Energy 0.203906 Eh
Thermal correction to Enthalpy 0.204851 Eh
Thermal correction to Gibbs Free Energy 0.156547 Eh
Sum of electronic and zero-point Energies -554.862033 Eh
Sum of electronic and thermal Energies -554.850933 Eh
Sum of electronic and thermal Enthalpies -554.849989 Eh
Sum of electronic and thermal Free Energies -554.898292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7858 2.8389 -0.0019 4.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6499 -72.8574 -79.9295 -15.2477 0.0075 0.0058

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