GENERAL INFO

Title: Phenothrin_RS_CONF84_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452843
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: -1118.10482977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9881 -1.7200 -0.6380 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0630 -148.6165 -153.0779 10.8819 4.4412 -3.4401

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482977 Eh
Zero-point correction 0.434551 Eh
Thermal correction to Energy 0.459882 Eh
Thermal correction to Enthalpy 0.460826 Eh
Thermal correction to Gibbs Free Energy 0.377984 Eh
Sum of electronic and zero-point Energies -1117.670279 Eh
Sum of electronic and thermal Energies -1117.644948 Eh
Sum of electronic and thermal Enthalpies -1117.644003 Eh
Sum of electronic and thermal Free Energies -1117.726846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9881 -1.7200 -0.6380 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0630 -148.6165 -153.0778 10.8819 4.4412 -3.4402

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482977 Eh

Energy Value Units
HF -1118.1048298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9881 -1.7200 -0.6380 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0630 -148.6165 -153.0778 10.8819 4.4412 -3.4401

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482977 Eh

Energy Value Units
HF -1118.1048298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9881 -1.7200 -0.6380 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0630 -148.6165 -153.0778 10.8819 4.4412 -3.4401

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1118.18281005 Eh

Energy Value Units
HF -1118.18281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0548 -1.7318 -0.6163 2.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4140 -149.0126 -152.8432 10.8156 4.4171 -3.3335

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