GENERAL INFO

Title: benalaxyl_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381045
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: -1056.78003755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 4.1195 -1.1781 4.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7815 -146.8489 -140.0685 5.5345 -13.0893 1.3655

JOB |

Energies

Energy Value Units
SCF Done: -1056.78003755 Eh
Zero-point correction 0.390704 Eh
Thermal correction to Energy 0.414124 Eh
Thermal correction to Enthalpy 0.415068 Eh
Thermal correction to Gibbs Free Energy 0.337443 Eh
Sum of electronic and zero-point Energies -1056.389333 Eh
Sum of electronic and thermal Energies -1056.365914 Eh
Sum of electronic and thermal Enthalpies -1056.364970 Eh
Sum of electronic and thermal Free Energies -1056.442594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 4.1195 -1.1781 4.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7815 -146.8489 -140.0685 5.5345 -13.0893 1.3654

JOB |

Energies

Energy Value Units
SCF Done: -1056.78003755 Eh

Energy Value Units
HF -1056.7800375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 4.1195 -1.1781 4.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7815 -146.8489 -140.0685 5.5345 -13.0893 1.3655

JOB |

Energies

Energy Value Units
SCF Done: -1056.78003755 Eh

Energy Value Units
HF -1056.7800375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 4.1195 -1.1781 4.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7815 -146.8489 -140.0685 5.5345 -13.0893 1.3655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.85188620 Eh

Energy Value Units
HF -1056.8518862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5621 4.0779 -1.1944 4.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1718 -146.7116 -139.8518 5.7688 -12.7492 1.4481

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