GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54339
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C11H12O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -576.878141924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -0.0558 -1.6711 1.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5957 -71.0539 -74.4435 -1.5686 1.3814 1.5052

JOB |

Energies

Energy Value Units
SCF Done: -576.878141924 Eh
Zero-point correction 0.205915 Eh
Thermal correction to Energy 0.218115 Eh
Thermal correction to Enthalpy 0.219060 Eh
Thermal correction to Gibbs Free Energy 0.165192 Eh
Sum of electronic and zero-point Energies -576.672227 Eh
Sum of electronic and thermal Energies -576.660026 Eh
Sum of electronic and thermal Enthalpies -576.659082 Eh
Sum of electronic and thermal Free Energies -576.712950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -0.0558 -1.6711 1.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5957 -71.0539 -74.4435 -1.5686 1.3814 1.5052

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