GENERAL INFO

Title: Spiromesifen_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347166
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H30O4
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: -1195.84996019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 5.5082 1.5325 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5743 -175.2900 -162.7148 -11.2926 -1.1276 1.0249

JOB |

Energies

Energy Value Units
SCF Done: -1195.84996019 Eh
Zero-point correction 0.484497 Eh
Thermal correction to Energy 0.512482 Eh
Thermal correction to Enthalpy 0.513426 Eh
Thermal correction to Gibbs Free Energy 0.424617 Eh
Sum of electronic and zero-point Energies -1195.365463 Eh
Sum of electronic and thermal Energies -1195.337478 Eh
Sum of electronic and thermal Enthalpies -1195.336534 Eh
Sum of electronic and thermal Free Energies -1195.425344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 5.5082 1.5325 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5743 -175.2900 -162.7148 -11.2926 -1.1276 1.0249

JOB |

Energies

Energy Value Units
SCF Done: -1195.84996019 Eh

Energy Value Units
HF -1195.8499602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 5.5082 1.5325 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5743 -175.2900 -162.7148 -11.2926 -1.1276 1.0249

JOB |

Energies

Energy Value Units
SCF Done: -1195.84996019 Eh

Energy Value Units
HF -1195.8499602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 5.5082 1.5325 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5743 -175.2900 -162.7148 -11.2926 -1.1276 1.0249

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.93012383 Eh

Energy Value Units
HF -1195.9301238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3911 5.4462 1.5445 5.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4455 -174.7375 -162.5655 -10.9472 -1.1656 1.0265

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