GENERAL INFO

Title: Resmethrin_RS_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452903
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

JOB |

Energies

Energy Value Units
SCF Done: -1079.97666953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2359 -0.2810 1.0258 1.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6839 -143.7581 -147.1019 -1.4514 -4.3733 2.3711

JOB |

Energies

Energy Value Units
SCF Done: -1079.97666953 Eh
Zero-point correction 0.429025 Eh
Thermal correction to Energy 0.453770 Eh
Thermal correction to Enthalpy 0.454714 Eh
Thermal correction to Gibbs Free Energy 0.372942 Eh
Sum of electronic and zero-point Energies -1079.547645 Eh
Sum of electronic and thermal Energies -1079.522900 Eh
Sum of electronic and thermal Enthalpies -1079.521956 Eh
Sum of electronic and thermal Free Energies -1079.603727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2359 -0.2810 1.0258 1.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6839 -143.7581 -147.1019 -1.4514 -4.3733 2.3711

JOB |

Energies

Energy Value Units
SCF Done: -1079.97666953 Eh

Energy Value Units
HF -1079.9766695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2359 -0.2810 1.0258 1.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6839 -143.7581 -147.1019 -1.4514 -4.3733 2.3711

JOB |

Energies

Energy Value Units
SCF Done: -1079.97666953 Eh

Energy Value Units
HF -1079.9766695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2359 -0.2810 1.0258 1.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6839 -143.7581 -147.1019 -1.4514 -4.3733 2.3711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05131028 Eh

Energy Value Units
HF -1080.0513103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 -0.2598 1.0501 1.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2394 -143.7368 -147.0459 -1.2481 -4.4234 2.3601

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