GENERAL INFO

Title: Phenothrin_RR_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452827
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: -1118.10717026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1802 -0.2388 -0.9478 1.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2014 -147.8385 -159.1344 -6.9415 0.2472 1.3169

JOB |

Energies

Energy Value Units
SCF Done: -1118.10717026 Eh
Zero-point correction 0.434598 Eh
Thermal correction to Energy 0.459739 Eh
Thermal correction to Enthalpy 0.460683 Eh
Thermal correction to Gibbs Free Energy 0.378643 Eh
Sum of electronic and zero-point Energies -1117.672572 Eh
Sum of electronic and thermal Energies -1117.647431 Eh
Sum of electronic and thermal Enthalpies -1117.646487 Eh
Sum of electronic and thermal Free Energies -1117.728528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1802 -0.2388 -0.9478 1.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2014 -147.8385 -159.1344 -6.9415 0.2472 1.3169

JOB |

Energies

Energy Value Units
SCF Done: -1118.10717026 Eh

Energy Value Units
HF -1118.1071703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1802 -0.2388 -0.9478 1.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2014 -147.8385 -159.1344 -6.9415 0.2472 1.3169

JOB |

Energies

Energy Value Units
SCF Done: -1118.10717026 Eh

Energy Value Units
HF -1118.1071703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1802 -0.2388 -0.9478 1.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2014 -147.8385 -159.1344 -6.9415 0.2472 1.3169

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1118.18540475 Eh

Energy Value Units
HF -1118.1854048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1210 -0.1927 -1.0039 1.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1015 -148.1276 -158.6639 -6.4062 0.1661 1.4440

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