GENERAL INFO

Title: benalaxyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381047
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: -1056.78165754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 2.0855 1.8820 2.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1397 -140.8730 -141.8410 -3.9508 1.3931 -3.5332

JOB |

Energies

Energy Value Units
SCF Done: -1056.78165754 Eh
Zero-point correction 0.390679 Eh
Thermal correction to Energy 0.414132 Eh
Thermal correction to Enthalpy 0.415076 Eh
Thermal correction to Gibbs Free Energy 0.337220 Eh
Sum of electronic and zero-point Energies -1056.390979 Eh
Sum of electronic and thermal Energies -1056.367525 Eh
Sum of electronic and thermal Enthalpies -1056.366581 Eh
Sum of electronic and thermal Free Energies -1056.444438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 2.0855 1.8820 2.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1397 -140.8730 -141.8410 -3.9508 1.3931 -3.5332

JOB |

Energies

Energy Value Units
SCF Done: -1056.78165754 Eh

Energy Value Units
HF -1056.7816575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 2.0855 1.8820 2.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1397 -140.8730 -141.8410 -3.9508 1.3931 -3.5332

JOB |

Energies

Energy Value Units
SCF Done: -1056.78165754 Eh

Energy Value Units
HF -1056.7816575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 2.0855 1.8820 2.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1397 -140.8730 -141.8410 -3.9508 1.3931 -3.5332

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.85372433 Eh

Energy Value Units
HF -1056.8537243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 2.0272 1.8806 2.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6158 -140.8052 -141.5124 -3.7190 1.7603 -3.4389

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