GENERAL INFO

Title: 000257948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.929009718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5043 3.3867 -1.6404 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8593 -65.7816 -68.9689 -9.0292 6.4673 0.2612

JOB |

Energies

Energy Value Units
SCF Done: -478.928993227 Eh
Zero-point correction 0.180584 Eh
Thermal correction to Energy 0.191287 Eh
Thermal correction to Enthalpy 0.192231 Eh
Thermal correction to Gibbs Free Energy 0.142666 Eh
Sum of electronic and zero-point Energies -478.748409 Eh
Sum of electronic and thermal Energies -478.737706 Eh
Sum of electronic and thermal Enthalpies -478.736762 Eh
Sum of electronic and thermal Free Energies -478.786327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4269 3.4243 1.5831 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5311 -66.1264 -68.7347 8.8000 6.5558 -0.2679

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