GENERAL INFO

Title: mandestrobin_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424024
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23NO3
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: -1018.63028580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1507 2.3697 -3.3335 4.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3747 -131.1874 -141.6878 -1.7086 -4.0485 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -1018.63028580 Eh
Zero-point correction 0.384908 Eh
Thermal correction to Energy 0.407995 Eh
Thermal correction to Enthalpy 0.408939 Eh
Thermal correction to Gibbs Free Energy 0.332081 Eh
Sum of electronic and zero-point Energies -1018.245377 Eh
Sum of electronic and thermal Energies -1018.222291 Eh
Sum of electronic and thermal Enthalpies -1018.221346 Eh
Sum of electronic and thermal Free Energies -1018.298204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1507 2.3697 -3.3335 4.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3747 -131.1874 -141.6878 -1.7086 -4.0485 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -1018.63028580 Eh

Energy Value Units
HF -1018.6302858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1507 2.3697 -3.3335 4.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3747 -131.1874 -141.6878 -1.7086 -4.0485 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -1018.63028580 Eh

Energy Value Units
HF -1018.6302858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1507 2.3697 -3.3335 4.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3747 -131.1874 -141.6878 -1.7086 -4.0485 -0.0158

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.70025684 Eh

Energy Value Units
HF -1018.7002568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1025 2.3161 -3.2556 4.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0385 -130.9743 -141.5487 -1.6513 -3.9417 -0.0180

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