GENERAL INFO

Title: 000288026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO
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: -477.685669886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6054 -1.5384 -0.7023 6.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7558 -62.0068 -66.9597 -1.1418 -0.4978 0.4386

JOB |

Energies

Energy Value Units
SCF Done: -477.685653223 Eh
Zero-point correction 0.155915 Eh
Thermal correction to Energy 0.166407 Eh
Thermal correction to Enthalpy 0.167351 Eh
Thermal correction to Gibbs Free Energy 0.119850 Eh
Sum of electronic and zero-point Energies -477.529739 Eh
Sum of electronic and thermal Energies -477.519246 Eh
Sum of electronic and thermal Enthalpies -477.518302 Eh
Sum of electronic and thermal Free Energies -477.565803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5902 -1.6187 -0.6654 6.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3779 -61.9541 -66.9692 -1.5041 -0.4322 0.0077

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