GENERAL INFO

Title: Spirotetramat_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347134
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: -1247.80491276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 5.5985 -0.0041 5.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1580 -171.3056 -160.2612 -2.6611 -4.3668 -0.8359

JOB |

Energies

Energy Value Units
SCF Done: -1247.80491276 Eh
Zero-point correction 0.451814 Eh
Thermal correction to Energy 0.478944 Eh
Thermal correction to Enthalpy 0.479888 Eh
Thermal correction to Gibbs Free Energy 0.392551 Eh
Sum of electronic and zero-point Energies -1247.353099 Eh
Sum of electronic and thermal Energies -1247.325969 Eh
Sum of electronic and thermal Enthalpies -1247.325024 Eh
Sum of electronic and thermal Free Energies -1247.412361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 5.5985 -0.0041 5.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1580 -171.3056 -160.2612 -2.6611 -4.3668 -0.8359

JOB |

Energies

Energy Value Units
SCF Done: -1247.80491276 Eh

Energy Value Units
HF -1247.8049128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 5.5985 -0.0041 5.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1580 -171.3056 -160.2612 -2.6611 -4.3668 -0.8359

JOB |

Energies

Energy Value Units
SCF Done: -1247.80491276 Eh

Energy Value Units
HF -1247.8049128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 5.5985 -0.0041 5.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1580 -171.3056 -160.2612 -2.6611 -4.3668 -0.8359

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1247.89062173 Eh

Energy Value Units
HF -1247.8906217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3185 5.4987 0.1313 5.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4778 -170.8608 -160.0731 -2.8731 -4.0266 -0.6505

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