GENERAL INFO

Title: benalaxyl_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381049
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: -1056.78126747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5270 2.5809 -1.3918 2.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1001 -137.0037 -145.6639 -2.7841 -2.3979 5.7473

JOB |

Energies

Energy Value Units
SCF Done: -1056.78126747 Eh
Zero-point correction 0.390730 Eh
Thermal correction to Energy 0.414080 Eh
Thermal correction to Enthalpy 0.415024 Eh
Thermal correction to Gibbs Free Energy 0.337720 Eh
Sum of electronic and zero-point Energies -1056.390538 Eh
Sum of electronic and thermal Energies -1056.367187 Eh
Sum of electronic and thermal Enthalpies -1056.366243 Eh
Sum of electronic and thermal Free Energies -1056.443548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5270 2.5809 -1.3918 2.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1001 -137.0037 -145.6639 -2.7841 -2.3979 5.7473

JOB |

Energies

Energy Value Units
SCF Done: -1056.78126747 Eh

Energy Value Units
HF -1056.7812675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5270 2.5809 -1.3918 2.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1001 -137.0037 -145.6639 -2.7841 -2.3979 5.7473

JOB |

Energies

Energy Value Units
SCF Done: -1056.78126747 Eh

Energy Value Units
HF -1056.7812675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5270 2.5809 -1.3918 2.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1001 -137.0037 -145.6639 -2.7842 -2.3979 5.7473

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.85337511 Eh

Energy Value Units
HF -1056.8533751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5058 2.5761 -1.3150 2.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1911 -137.0875 -145.4233 -2.3028 -2.3547 5.4634

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