GENERAL INFO

Title: 000142398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.029297305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5082 -0.6760 0.3528 6.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0671 -69.6921 -73.4000 -2.3838 -2.2303 2.2127

JOB |

Energies

Energy Value Units
SCF Done: -554.029317816 Eh
Zero-point correction 0.183316 Eh
Thermal correction to Energy 0.195500 Eh
Thermal correction to Enthalpy 0.196444 Eh
Thermal correction to Gibbs Free Energy 0.143740 Eh
Sum of electronic and zero-point Energies -553.846002 Eh
Sum of electronic and thermal Energies -553.833818 Eh
Sum of electronic and thermal Enthalpies -553.832874 Eh
Sum of electronic and thermal Free Energies -553.885577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5272 0.5645 0.0787 6.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8709 -68.5817 -74.3868 -1.8896 0.1806 0.0080

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