GENERAL INFO

Title: 000008443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -478.925487234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 -4.2836 0.0134 4.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5631 -61.1257 -68.9923 -8.9956 0.0347 0.0195

JOB |

Energies

Energy Value Units
SCF Done: -478.925515051 Eh
Zero-point correction 0.179544 Eh
Thermal correction to Energy 0.189455 Eh
Thermal correction to Enthalpy 0.190399 Eh
Thermal correction to Gibbs Free Energy 0.144136 Eh
Sum of electronic and zero-point Energies -478.745971 Eh
Sum of electronic and thermal Energies -478.736060 Eh
Sum of electronic and thermal Enthalpies -478.735116 Eh
Sum of electronic and thermal Free Energies -478.781379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2533 4.2965 0.0127 4.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8280 -62.2942 -68.9928 -8.5577 -0.0351 -0.0155

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