GENERAL INFO

Title: 000071546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46326
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: -555.220407842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3185 -1.3441 -3.6079 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1280 -70.4521 -79.3674 -3.3747 -0.7913 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -555.220387398 Eh
Zero-point correction 0.206143 Eh
Thermal correction to Energy 0.218301 Eh
Thermal correction to Enthalpy 0.219245 Eh
Thermal correction to Gibbs Free Energy 0.166841 Eh
Sum of electronic and zero-point Energies -555.014244 Eh
Sum of electronic and thermal Energies -555.002087 Eh
Sum of electronic and thermal Enthalpies -555.001143 Eh
Sum of electronic and thermal Free Energies -555.053547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5249 3.0473 -2.2253 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3413 -72.9785 -76.6515 -1.4110 -2.3361 3.9484

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