GENERAL INFO

Title: Phenothrin_RS_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452841
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: -1118.10482971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9876 -1.7213 -0.6374 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0526 -148.6196 -153.0825 10.8839 4.4536 -3.4409

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482971 Eh
Zero-point correction 0.434552 Eh
Thermal correction to Energy 0.459882 Eh
Thermal correction to Enthalpy 0.460826 Eh
Thermal correction to Gibbs Free Energy 0.377990 Eh
Sum of electronic and zero-point Energies -1117.670278 Eh
Sum of electronic and thermal Energies -1117.644948 Eh
Sum of electronic and thermal Enthalpies -1117.644004 Eh
Sum of electronic and thermal Free Energies -1117.726839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9876 -1.7213 -0.6374 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0526 -148.6196 -153.0825 10.8839 4.4535 -3.4409

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482971 Eh

Energy Value Units
HF -1118.1048297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9876 -1.7213 -0.6374 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0526 -148.6196 -153.0825 10.8839 4.4535 -3.4409

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482971 Eh

Energy Value Units
HF -1118.1048297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9876 -1.7213 -0.6374 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0526 -148.6196 -153.0825 10.8839 4.4535 -3.4409

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1118.18281053 Eh

Energy Value Units
HF -1118.1828105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 -1.7332 -0.6158 2.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4035 -149.0157 -152.8478 10.8167 4.4289 -3.3344

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