GENERAL INFO

Title: ta_syn_cis_cyc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21536
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: -650.858077328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2240 -0.7956 6.3005 7.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7056 -74.9137 -72.8083 2.9223 6.5287 5.1817

JOB |

Energies

Energy Value Units
SCF Done: -650.858077328 Eh
Zero-point correction 0.201544 Eh
Thermal correction to Energy 0.213056 Eh
Thermal correction to Enthalpy 0.214000 Eh
Thermal correction to Gibbs Free Energy 0.163734 Eh
Sum of electronic and zero-point Energies -650.656534 Eh
Sum of electronic and thermal Energies -650.645021 Eh
Sum of electronic and thermal Enthalpies -650.644077 Eh
Sum of electronic and thermal Free Energies -650.694343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2240 -0.7956 6.3005 7.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7056 -74.9138 -72.8083 2.9223 6.5286 5.1817

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