GENERAL INFO

Title: Milbemectin_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348983
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C31H44O7
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: -1734.90716937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9090 3.9889 -0.2794 4.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6586 -225.2929 -233.9822 7.9461 1.6945 3.4991

JOB |

Energies

Energy Value Units
SCF Done: -1734.90716937 Eh
Zero-point correction 0.709212 Eh
Thermal correction to Energy 0.746320 Eh
Thermal correction to Enthalpy 0.747264 Eh
Thermal correction to Gibbs Free Energy 0.642030 Eh
Sum of electronic and zero-point Energies -1734.197957 Eh
Sum of electronic and thermal Energies -1734.160849 Eh
Sum of electronic and thermal Enthalpies -1734.159905 Eh
Sum of electronic and thermal Free Energies -1734.265139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9090 3.9889 -0.2794 4.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6586 -225.2929 -233.9822 7.9461 1.6945 3.4991

JOB |

Energies

Energy Value Units
SCF Done: -1734.90716937 Eh

Energy Value Units
HF -1734.9071694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9090 3.9889 -0.2794 4.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6586 -225.2929 -233.9822 7.9461 1.6945 3.4991

JOB |

Energies

Energy Value Units
SCF Done: -1734.90716937 Eh

Energy Value Units
HF -1734.9071694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9090 3.9889 -0.2794 4.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6586 -225.2929 -233.9822 7.9461 1.6945 3.4991

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1735.01869653 Eh

Energy Value Units
HF -1735.0186965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8278 3.9155 -0.3275 4.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2992 -225.1011 -233.3334 7.7854 1.5972 3.4208

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