GENERAL INFO

Title: Formanilide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C7H7NO
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -400.696773606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 -4.5287 0.0001 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1593 -45.1575 -56.7666 -10.9212 0.0000 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -400.696773606 Eh
Zero-point correction 0.127277 Eh
Thermal correction to Energy 0.138528 Eh
Thermal correction to Enthalpy 0.139710 Eh
Thermal correction to Gibbs Free Energy 0.087357 Eh
Sum of electronic and zero-point Energies -400.569497 Eh
Sum of electronic and thermal Energies -400.558245 Eh
Sum of electronic and thermal Enthalpies -400.557064 Eh
Sum of electronic and thermal Free Energies -400.609416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 -4.5287 0.0001 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1593 -45.1575 -56.7666 -10.9212 0.0000 -0.0017

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