GENERAL INFO

Title: prod6-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H10NO
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: -478.517890321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8972 0.1633 1.0535 2.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5626 -51.2825 -4.9244 0.2126 -6.5218 0.4700

JOB |

Energies

Energy Value Units
SCF Done: -478.517890321 Eh
Zero-point correction 0.174026 Eh
Thermal correction to Energy 0.184762 Eh
Thermal correction to Enthalpy 0.185706 Eh
Thermal correction to Gibbs Free Energy 0.134621 Eh
Sum of electronic and zero-point Energies -478.343865 Eh
Sum of electronic and thermal Energies -478.333129 Eh
Sum of electronic and thermal Enthalpies -478.332185 Eh
Sum of electronic and thermal Free Energies -478.383270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8972 0.1633 1.0535 2.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5626 -51.2825 -4.9244 0.2126 -6.5218 0.4700

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