GENERAL INFO

Title: benalaxyl_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381048
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23NO3
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: -1056.78042390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7878 1.4940 -1.7017 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6145 -140.8299 -143.1824 13.6467 -4.7779 -5.3610

JOB |

Energies

Energy Value Units
SCF Done: -1056.78042390 Eh
Zero-point correction 0.390578 Eh
Thermal correction to Energy 0.413957 Eh
Thermal correction to Enthalpy 0.414902 Eh
Thermal correction to Gibbs Free Energy 0.337302 Eh
Sum of electronic and zero-point Energies -1056.389846 Eh
Sum of electronic and thermal Energies -1056.366466 Eh
Sum of electronic and thermal Enthalpies -1056.365522 Eh
Sum of electronic and thermal Free Energies -1056.443121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7878 1.4940 -1.7017 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6145 -140.8299 -143.1824 13.6467 -4.7779 -5.3610

JOB |

Energies

Energy Value Units
SCF Done: -1056.78042390 Eh

Energy Value Units
HF -1056.7804239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7878 1.4940 -1.7017 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6145 -140.8299 -143.1824 13.6467 -4.7779 -5.3610

JOB |

Energies

Energy Value Units
SCF Done: -1056.78042390 Eh

Energy Value Units
HF -1056.7804239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7878 1.4940 -1.7017 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6145 -140.8299 -143.1824 13.6467 -4.7779 -5.3610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.85245369 Eh

Energy Value Units
HF -1056.8524537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7867 1.4918 -1.6387 4.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9719 -140.6430 -142.9165 13.3885 -4.6315 -5.0853

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