GENERAL INFO

Title: 000121732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.222873540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4064 2.1980 -1.5716 9.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4383 -60.1146 -73.5902 4.5858 -2.7881 -0.3032

JOB |

Energies

Energy Value Units
SCF Done: -555.222865684 Eh
Zero-point correction 0.205339 Eh
Thermal correction to Energy 0.218072 Eh
Thermal correction to Enthalpy 0.219016 Eh
Thermal correction to Gibbs Free Energy 0.166170 Eh
Sum of electronic and zero-point Energies -555.017526 Eh
Sum of electronic and thermal Energies -555.004793 Eh
Sum of electronic and thermal Enthalpies -555.003849 Eh
Sum of electronic and thermal Free Energies -555.056695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3501 2.4156 -1.5885 9.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5828 -60.5929 -73.6639 6.1461 -3.0720 0.3061

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