GENERAL INFO

Title: Phenothrin_RR_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452828
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: -1118.10592248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 0.2909 -1.8287 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2921 -146.8964 -157.7688 7.7382 1.7163 4.5826

JOB |

Energies

Energy Value Units
SCF Done: -1118.10592248 Eh
Zero-point correction 0.434481 Eh
Thermal correction to Energy 0.459897 Eh
Thermal correction to Enthalpy 0.460841 Eh
Thermal correction to Gibbs Free Energy 0.376702 Eh
Sum of electronic and zero-point Energies -1117.671441 Eh
Sum of electronic and thermal Energies -1117.646026 Eh
Sum of electronic and thermal Enthalpies -1117.645082 Eh
Sum of electronic and thermal Free Energies -1117.729221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 0.2909 -1.8287 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2921 -146.8964 -157.7688 7.7382 1.7163 4.5826

JOB |

Energies

Energy Value Units
SCF Done: -1118.10592248 Eh

Energy Value Units
HF -1118.1059225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 0.2909 -1.8287 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2921 -146.8965 -157.7688 7.7382 1.7163 4.5826

JOB |

Energies

Energy Value Units
SCF Done: -1118.10592248 Eh

Energy Value Units
HF -1118.1059225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 0.2909 -1.8287 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2921 -146.8965 -157.7688 7.7382 1.7163 4.5826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1118.18451502 Eh

Energy Value Units
HF -1118.184515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7606 0.2987 -1.7791 1.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0633 -147.1546 -157.4256 7.2667 1.5264 4.5668

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