GENERAL INFO

Title: IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320305
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C13H15O4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -804.965784111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0250 -7.9144 -0.8747 15.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7605 -75.0140 -85.3608 14.9902 5.9266 7.3328

JOB |

Energies

Energy Value Units
SCF Done: -804.965784111 Eh
Zero-point correction 0.261918 Eh
Thermal correction to Energy 0.277521 Eh
Thermal correction to Enthalpy 0.278465 Eh
Thermal correction to Gibbs Free Energy 0.218998 Eh
Sum of electronic and zero-point Energies -804.703866 Eh
Sum of electronic and thermal Energies -804.688263 Eh
Sum of electronic and thermal Enthalpies -804.687319 Eh
Sum of electronic and thermal Free Energies -804.746786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0250 -7.9144 -0.8747 15.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7605 -75.0140 -85.3609 14.9902 5.9266 7.3328

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