GENERAL INFO

Title: Spirotetramat_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347136
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: -1247.80470615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5495 -2.8386 0.7819 2.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6239 -183.1959 -155.9694 1.1392 12.4746 -4.7821

JOB |

Energies

Energy Value Units
SCF Done: -1247.80470615 Eh
Zero-point correction 0.451981 Eh
Thermal correction to Energy 0.478967 Eh
Thermal correction to Enthalpy 0.479911 Eh
Thermal correction to Gibbs Free Energy 0.393803 Eh
Sum of electronic and zero-point Energies -1247.352725 Eh
Sum of electronic and thermal Energies -1247.325739 Eh
Sum of electronic and thermal Enthalpies -1247.324795 Eh
Sum of electronic and thermal Free Energies -1247.410903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5495 -2.8386 0.7819 2.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6239 -183.1959 -155.9694 1.1392 12.4746 -4.7821

JOB |

Energies

Energy Value Units
SCF Done: -1247.80470615 Eh

Energy Value Units
HF -1247.8047061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5495 -2.8386 0.7819 2.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6239 -183.1959 -155.9694 1.1392 12.4746 -4.7821

JOB |

Energies

Energy Value Units
SCF Done: -1247.80470615 Eh

Energy Value Units
HF -1247.8047061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5495 -2.8386 0.7819 2.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6239 -183.1959 -155.9694 1.1392 12.4746 -4.7821

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1247.89006190 Eh

Energy Value Units
HF -1247.8900619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6558 -2.7388 0.8211 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9864 -182.7157 -155.7256 1.0662 11.8259 -4.7834

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