GENERAL INFO

Title: bitertanol_RR_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432625
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23N3O2
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: -1091.00945141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8159 -1.8199 0.2479 2.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4587 -149.0388 -153.5765 1.1398 2.7835 -8.4299

JOB |

Energies

Energy Value Units
SCF Done: -1091.00945141 Eh
Zero-point correction 0.398867 Eh
Thermal correction to Energy 0.421389 Eh
Thermal correction to Enthalpy 0.422333 Eh
Thermal correction to Gibbs Free Energy 0.344472 Eh
Sum of electronic and zero-point Energies -1090.610584 Eh
Sum of electronic and thermal Energies -1090.588063 Eh
Sum of electronic and thermal Enthalpies -1090.587118 Eh
Sum of electronic and thermal Free Energies -1090.664980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8159 -1.8199 0.2479 2.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4587 -149.0388 -153.5765 1.1398 2.7835 -8.4299

JOB |

Energies

Energy Value Units
SCF Done: -1091.00945141 Eh

Energy Value Units
HF -1091.0094514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8159 -1.8199 0.2479 2.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4587 -149.0388 -153.5765 1.1398 2.7835 -8.4299

JOB |

Energies

Energy Value Units
SCF Done: -1091.00945141 Eh

Energy Value Units
HF -1091.0094514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8159 -1.8199 0.2479 2.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4587 -149.0388 -153.5765 1.1398 2.7835 -8.4299

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.08438732 Eh

Energy Value Units
HF -1091.0843873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6923 -1.8195 0.2281 2.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4278 -149.0122 -153.0075 1.1891 2.5959 -8.0535

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