GENERAL INFO

Title: 000243111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.076585744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8915 -0.3641 0.0662 5.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1670 -69.3837 -70.8850 -1.5435 0.5934 -3.2071

JOB |

Energies

Energy Value Units
SCF Done: -518.076603497 Eh
Zero-point correction 0.205240 Eh
Thermal correction to Energy 0.217269 Eh
Thermal correction to Enthalpy 0.218213 Eh
Thermal correction to Gibbs Free Energy 0.167578 Eh
Sum of electronic and zero-point Energies -517.871363 Eh
Sum of electronic and thermal Energies -517.859335 Eh
Sum of electronic and thermal Enthalpies -517.858391 Eh
Sum of electronic and thermal Free Energies -517.909025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9016 0.1268 0.0000 5.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8160 -66.7525 -73.4133 0.6814 -0.0269 0.0110

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