GENERAL INFO

Title: syn_cis_cyc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C9H12O4
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -650.867336092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3737 1.6239 -2.0700 8.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0428 -74.0532 -73.4255 -4.5530 2.4459 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -650.867336092 Eh
Zero-point correction 0.202244 Eh
Thermal correction to Energy 0.213386 Eh
Thermal correction to Enthalpy 0.214330 Eh
Thermal correction to Gibbs Free Energy 0.165847 Eh
Sum of electronic and zero-point Energies -650.665092 Eh
Sum of electronic and thermal Energies -650.653950 Eh
Sum of electronic and thermal Enthalpies -650.653006 Eh
Sum of electronic and thermal Free Energies -650.701489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3737 1.6239 -2.0700 8.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0428 -74.0532 -73.4255 -4.5530 2.4459 0.0252

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