GENERAL INFO

Title: bitertanol_RR_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432626
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: -1091.00934318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8502 -1.8328 0.2077 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2550 -157.0281 -145.8917 1.1251 1.6665 -8.5683

JOB |

Energies

Energy Value Units
SCF Done: -1091.00934318 Eh
Zero-point correction 0.398845 Eh
Thermal correction to Energy 0.421379 Eh
Thermal correction to Enthalpy 0.422323 Eh
Thermal correction to Gibbs Free Energy 0.344293 Eh
Sum of electronic and zero-point Energies -1090.610498 Eh
Sum of electronic and thermal Energies -1090.587965 Eh
Sum of electronic and thermal Enthalpies -1090.587020 Eh
Sum of electronic and thermal Free Energies -1090.665050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8502 -1.8328 0.2077 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2549 -157.0281 -145.8917 1.1251 1.6665 -8.5683

JOB |

Energies

Energy Value Units
SCF Done: -1091.00934318 Eh

Energy Value Units
HF -1091.0093432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8502 -1.8328 0.2077 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2549 -157.0281 -145.8917 1.1251 1.6665 -8.5683

JOB |

Energies

Energy Value Units
SCF Done: -1091.00934318 Eh

Energy Value Units
HF -1091.0093432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8502 -1.8328 0.2077 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2549 -157.0281 -145.8917 1.1251 1.6665 -8.5683

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.08431232 Eh

Energy Value Units
HF -1091.0843123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7256 -1.8342 0.1905 2.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2390 -156.5771 -145.7405 1.1753 1.5405 -8.1843

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