GENERAL INFO

Title: benalaxyl_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381046
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: -1056.78042415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7855 1.5001 -1.7012 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5721 -140.8765 -143.1778 13.6550 -4.7840 -5.3528

JOB |

Energies

Energy Value Units
SCF Done: -1056.78042415 Eh
Zero-point correction 0.390581 Eh
Thermal correction to Energy 0.413959 Eh
Thermal correction to Enthalpy 0.414903 Eh
Thermal correction to Gibbs Free Energy 0.337311 Eh
Sum of electronic and zero-point Energies -1056.389843 Eh
Sum of electronic and thermal Energies -1056.366465 Eh
Sum of electronic and thermal Enthalpies -1056.365521 Eh
Sum of electronic and thermal Free Energies -1056.443114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7855 1.5001 -1.7012 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5721 -140.8765 -143.1778 13.6550 -4.7840 -5.3528

JOB |

Energies

Energy Value Units
SCF Done: -1056.78042415 Eh

Energy Value Units
HF -1056.7804242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7855 1.5001 -1.7012 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5721 -140.8765 -143.1778 13.6550 -4.7840 -5.3528

JOB |

Energies

Energy Value Units
SCF Done: -1056.78042415 Eh

Energy Value Units
HF -1056.7804242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7855 1.5001 -1.7012 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5721 -140.8765 -143.1778 13.6550 -4.7840 -5.3528

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
-3.7845 1.4978 -1.6382 4.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9303 -140.6888 -142.9120 13.3975 -4.6374 -5.0774

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