GENERAL INFO

Title: prod0-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H8NO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -439.221028513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7650 0.3433 6.3650 6.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5299 -58.3674 6.5379 -0.1443 1.6629 1.7531

JOB |

Energies

Energy Value Units
SCF Done: -439.221028513 Eh
Zero-point correction 0.143596 Eh
Thermal correction to Energy 0.153243 Eh
Thermal correction to Enthalpy 0.154187 Eh
Thermal correction to Gibbs Free Energy 0.108305 Eh
Sum of electronic and zero-point Energies -439.077433 Eh
Sum of electronic and thermal Energies -439.067786 Eh
Sum of electronic and thermal Enthalpies -439.066842 Eh
Sum of electronic and thermal Free Energies -439.112723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7650 0.3433 6.3650 6.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5299 -58.3674 6.5379 -0.1443 1.6629 1.7531

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