GENERAL INFO

Title: Resmethrin_RR_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452888
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: -1079.97770433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4093 0.7717 -1.6863 2.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7556 -145.0231 -147.5074 2.9583 -1.2764 3.4175

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770433 Eh
Zero-point correction 0.428892 Eh
Thermal correction to Energy 0.453763 Eh
Thermal correction to Enthalpy 0.454707 Eh
Thermal correction to Gibbs Free Energy 0.372058 Eh
Sum of electronic and zero-point Energies -1079.548813 Eh
Sum of electronic and thermal Energies -1079.523941 Eh
Sum of electronic and thermal Enthalpies -1079.522997 Eh
Sum of electronic and thermal Free Energies -1079.605646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4093 0.7717 -1.6863 2.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7556 -145.0231 -147.5074 2.9583 -1.2764 3.4175

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770433 Eh

Energy Value Units
HF -1079.9777043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4093 0.7717 -1.6863 2.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7556 -145.0231 -147.5074 2.9583 -1.2764 3.4175

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770433 Eh

Energy Value Units
HF -1079.9777043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4093 0.7717 -1.6863 2.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7556 -145.0231 -147.5074 2.9583 -1.2764 3.4175

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05251093 Eh

Energy Value Units
HF -1080.0525109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4027 0.7586 -1.6556 2.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4085 -145.1773 -147.2810 3.0205 -1.4422 3.4272

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