GENERAL INFO

Title: Formanilide_trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192776
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: -400.696112956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4684 -0.3330 -0.1000 4.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6031 -43.2407 -55.9755 -0.0700 -0.8982 0.9177

JOB |

Energies

Energy Value Units
SCF Done: -400.696112956 Eh
Zero-point correction 0.126602 Eh
Thermal correction to Energy 0.138027 Eh
Thermal correction to Enthalpy 0.139209 Eh
Thermal correction to Gibbs Free Energy 0.087286 Eh
Sum of electronic and zero-point Energies -400.569511 Eh
Sum of electronic and thermal Energies -400.558086 Eh
Sum of electronic and thermal Enthalpies -400.556904 Eh
Sum of electronic and thermal Free Energies -400.608827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4684 -0.3330 -0.1000 4.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6031 -43.2407 -55.9755 -0.0700 -0.8982 0.9177

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