GENERAL INFO

Title: Phenothrin_RR_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452826
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: -1118.10556587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2572 -0.5377 -0.6200 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5530 -155.2422 -159.4736 -7.0576 0.7554 1.1652

JOB |

Energies

Energy Value Units
SCF Done: -1118.10556587 Eh
Zero-point correction 0.433972 Eh
Thermal correction to Energy 0.459436 Eh
Thermal correction to Enthalpy 0.460380 Eh
Thermal correction to Gibbs Free Energy 0.376184 Eh
Sum of electronic and zero-point Energies -1117.671594 Eh
Sum of electronic and thermal Energies -1117.646130 Eh
Sum of electronic and thermal Enthalpies -1117.645186 Eh
Sum of electronic and thermal Free Energies -1117.729382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2572 -0.5377 -0.6199 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5530 -155.2422 -159.4736 -7.0576 0.7554 1.1652

JOB |

Energies

Energy Value Units
SCF Done: -1118.10556587 Eh

Energy Value Units
HF -1118.1055659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2572 -0.5377 -0.6200 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5530 -155.2422 -159.4736 -7.0576 0.7554 1.1652

JOB |

Energies

Energy Value Units
SCF Done: -1118.10556587 Eh

Energy Value Units
HF -1118.1055659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2572 -0.5377 -0.6200 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5530 -155.2422 -159.4736 -7.0576 0.7554 1.1652

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1118.18388042 Eh

Energy Value Units
HF -1118.1838804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 -0.4904 -0.6957 1.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9526 -154.9447 -159.0713 -6.5707 0.5570 1.3155

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