GENERAL INFO

Title: 000017861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -440.822105850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1907 3.6260 -0.6998 3.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8024 -58.1651 -60.1444 -1.0205 -3.0599 3.7407

JOB |

Energies

Energy Value Units
SCF Done: -440.822107133 Eh
Zero-point correction 0.174404 Eh
Thermal correction to Energy 0.184338 Eh
Thermal correction to Enthalpy 0.185282 Eh
Thermal correction to Gibbs Free Energy 0.137249 Eh
Sum of electronic and zero-point Energies -440.647703 Eh
Sum of electronic and thermal Energies -440.637769 Eh
Sum of electronic and thermal Enthalpies -440.636825 Eh
Sum of electronic and thermal Free Energies -440.684858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1777 3.5965 0.8403 3.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8882 -58.0320 -60.3994 1.8888 -2.8173 -3.6441

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