GENERAL INFO

Title: Resmethrin_RR_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452885
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
-1.4089 0.7717 -1.6869 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7546 -145.0243 -147.5077 2.9589 -1.2783 3.4183

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770433 Eh
Zero-point correction 0.428894 Eh
Thermal correction to Energy 0.453764 Eh
Thermal correction to Enthalpy 0.454708 Eh
Thermal correction to Gibbs Free Energy 0.372070 Eh
Sum of electronic and zero-point Energies -1079.548811 Eh
Sum of electronic and thermal Energies -1079.523940 Eh
Sum of electronic and thermal Enthalpies -1079.522996 Eh
Sum of electronic and thermal Free Energies -1079.605634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4089 0.7717 -1.6869 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7546 -145.0243 -147.5077 2.9589 -1.2783 3.4183

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
-1.4089 0.7717 -1.6869 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7546 -145.0243 -147.5077 2.9589 -1.2783 3.4183

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
-1.4089 0.7717 -1.6869 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7546 -145.0243 -147.5077 2.9589 -1.2783 3.4183

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05251083 Eh

Energy Value Units
HF -1080.0525108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4023 0.7585 -1.6562 2.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4076 -145.1784 -147.2813 3.0211 -1.4440 3.4281

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