GENERAL INFO

Title: prod1-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338223
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: -478.539284257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6173 0.0216 6.7334 6.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4462 -63.9889 8.3074 -0.0644 4.0462 0.0471

JOB |

Energies

Energy Value Units
SCF Done: -478.539284257 Eh
Zero-point correction 0.173573 Eh
Thermal correction to Energy 0.184491 Eh
Thermal correction to Enthalpy 0.185436 Eh
Thermal correction to Gibbs Free Energy 0.136153 Eh
Sum of electronic and zero-point Energies -478.365711 Eh
Sum of electronic and thermal Energies -478.354793 Eh
Sum of electronic and thermal Enthalpies -478.353849 Eh
Sum of electronic and thermal Free Energies -478.403131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6173 0.0216 6.7334 6.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4462 -63.9889 8.3074 -0.0644 4.0462 0.0471

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