GENERAL INFO

Title: Spirotetramat_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347123
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H27NO5
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1247.82757985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2263 7.5680 5.2833 9.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3828 -162.1005 -168.0042 -10.6545 7.8804 -10.6171

JOB |

Energies

Energy Value Units
SCF Done: -1247.82757985 Eh
Zero-point correction 0.450956 Eh
Thermal correction to Energy 0.478091 Eh
Thermal correction to Enthalpy 0.479035 Eh
Thermal correction to Gibbs Free Energy 0.391986 Eh
Sum of electronic and zero-point Energies -1247.376624 Eh
Sum of electronic and thermal Energies -1247.349489 Eh
Sum of electronic and thermal Enthalpies -1247.348545 Eh
Sum of electronic and thermal Free Energies -1247.435594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2263 7.5680 5.2833 9.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3828 -162.1005 -168.0042 -10.6545 7.8804 -10.6171

JOB |

Energies

Energy Value Units
SCF Done: -1247.82757985 Eh

Energy Value Units
HF -1247.8275799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2263 7.5680 5.2833 9.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3828 -162.1005 -168.0042 -10.6545 7.8804 -10.6171

JOB |

Energies

Energy Value Units
SCF Done: -1247.82757985 Eh

Energy Value Units
HF -1247.8275799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2263 7.5680 5.2833 9.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3828 -162.1005 -168.0042 -10.6545 7.8804 -10.6171

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1247.91082012 Eh

Energy Value Units
HF -1247.9108201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2914 7.4703 5.3010 9.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8422 -162.1808 -167.3765 -10.5620 7.1705 -10.1183

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