GENERAL INFO

Title: Phenothrin_RR_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452829
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H26O3
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: -1118.10563246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 -0.4793 -0.8339 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6210 -152.3896 -158.7734 -7.9522 0.7281 0.4909

JOB |

Energies

Energy Value Units
SCF Done: -1118.10563245 Eh
Zero-point correction 0.434113 Eh
Thermal correction to Energy 0.459559 Eh
Thermal correction to Enthalpy 0.460504 Eh
Thermal correction to Gibbs Free Energy 0.375679 Eh
Sum of electronic and zero-point Energies -1117.671519 Eh
Sum of electronic and thermal Energies -1117.646073 Eh
Sum of electronic and thermal Enthalpies -1117.645129 Eh
Sum of electronic and thermal Free Energies -1117.729953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 -0.4793 -0.8339 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6210 -152.3896 -158.7734 -7.9522 0.7281 0.4909

JOB |

Energies

Energy Value Units
SCF Done: -1118.10563245 Eh

Energy Value Units
HF -1118.1056325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 -0.4793 -0.8339 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6210 -152.3896 -158.7734 -7.9522 0.7281 0.4909

JOB |

Energies

Energy Value Units
SCF Done: -1118.10563245 Eh

Energy Value Units
HF -1118.1056325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 -0.4793 -0.8339 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6210 -152.3896 -158.7734 -7.9522 0.7281 0.4909

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1118.18371787 Eh

Energy Value Units
HF -1118.1837179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7810 -0.4191 -0.8837 2.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7141 -152.4056 -158.3564 -7.3716 0.5529 0.7343

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