GENERAL INFO

Title: 000065546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 1
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: -480.038466031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5205 -0.3021 -0.4293 0.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4358 -61.9042 -69.3455 -2.1408 -3.8799 0.0312

JOB |

Energies

Energy Value Units
SCF Done: -480.038497815 Eh
Zero-point correction 0.201794 Eh
Thermal correction to Energy 0.212995 Eh
Thermal correction to Enthalpy 0.213939 Eh
Thermal correction to Gibbs Free Energy 0.163896 Eh
Sum of electronic and zero-point Energies -479.836704 Eh
Sum of electronic and thermal Energies -479.825503 Eh
Sum of electronic and thermal Enthalpies -479.824559 Eh
Sum of electronic and thermal Free Energies -479.874602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5300 0.3520 0.3765 0.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3664 -61.9463 -69.1704 2.6318 3.4292 -1.0600

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