GENERAL INFO

Title: Resmethrin_RR_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452898
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H26O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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 SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1079.98684789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 1.3191 3.1156 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4356 -140.5100 -146.0682 -6.1448 -3.0478 -4.6453

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Energies

Energy Value Units
SCF Done: -1079.98684789 Eh
Zero-point correction 0.427553 Eh
Thermal correction to Energy 0.452429 Eh
Thermal correction to Enthalpy 0.453373 Eh
Thermal correction to Gibbs Free Energy 0.371298 Eh
Sum of electronic and zero-point Energies -1079.559295 Eh
Sum of electronic and thermal Energies -1079.534419 Eh
Sum of electronic and thermal Enthalpies -1079.533475 Eh
Sum of electronic and thermal Free Energies -1079.615550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 1.3191 3.1156 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4356 -140.5100 -146.0682 -6.1448 -3.0478 -4.6453

JOB |

Energies

Energy Value Units
SCF Done: -1079.98684789 Eh

Energy Value Units
HF -1079.9868479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 1.3191 3.1156 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4356 -140.5100 -146.0682 -6.1448 -3.0478 -4.6453

JOB |

Energies

Energy Value Units
SCF Done: -1079.98684789 Eh

Energy Value Units
HF -1079.9868479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 1.3191 3.1156 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4356 -140.5100 -146.0682 -6.1448 -3.0478 -4.6453

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1080.06000326 Eh

Energy Value Units
HF -1080.0600033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6536 1.3064 3.1002 3.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1303 -140.7030 -145.8113 -6.2921 -3.2933 -4.7255

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