GENERAL INFO

Title: Spirotetramat_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347135
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

JOB |

Energies

Energy Value Units
SCF Done: -1247.80352761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6498 5.3239 0.8391 5.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3488 -168.4442 -161.8435 -3.9779 6.4951 0.8721

JOB |

Energies

Energy Value Units
SCF Done: -1247.80352761 Eh
Zero-point correction 0.451711 Eh
Thermal correction to Energy 0.478031 Eh
Thermal correction to Enthalpy 0.478975 Eh
Thermal correction to Gibbs Free Energy 0.393873 Eh
Sum of electronic and zero-point Energies -1247.351816 Eh
Sum of electronic and thermal Energies -1247.325497 Eh
Sum of electronic and thermal Enthalpies -1247.324552 Eh
Sum of electronic and thermal Free Energies -1247.409655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6498 5.3239 0.8391 5.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3488 -168.4442 -161.8435 -3.9779 6.4951 0.8721

JOB |

Energies

Energy Value Units
SCF Done: -1247.80352761 Eh

Energy Value Units
HF -1247.8035276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6498 5.3239 0.8391 5.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3488 -168.4442 -161.8435 -3.9779 6.4951 0.8721

JOB |

Energies

Energy Value Units
SCF Done: -1247.80352761 Eh

Energy Value Units
HF -1247.8035276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6498 5.3239 0.8391 5.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3488 -168.4442 -161.8435 -3.9779 6.4951 0.8721

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1247.88919533 Eh

Energy Value Units
HF -1247.8891953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7379 5.2274 0.8633 5.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8258 -168.0256 -161.5674 -4.1162 5.8979 0.9447

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