GENERAL INFO

Title: mandestrobin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424025
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: -1018.62999776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7358 0.2116 -2.5653 3.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6221 -132.4341 -136.9339 -2.1609 -4.0040 -7.3094

JOB |

Energies

Energy Value Units
SCF Done: -1018.62999776 Eh
Zero-point correction 0.384526 Eh
Thermal correction to Energy 0.407893 Eh
Thermal correction to Enthalpy 0.408837 Eh
Thermal correction to Gibbs Free Energy 0.330258 Eh
Sum of electronic and zero-point Energies -1018.245472 Eh
Sum of electronic and thermal Energies -1018.222105 Eh
Sum of electronic and thermal Enthalpies -1018.221160 Eh
Sum of electronic and thermal Free Energies -1018.299740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7358 0.2116 -2.5653 3.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6221 -132.4341 -136.9339 -2.1609 -4.0040 -7.3094

JOB |

Energies

Energy Value Units
SCF Done: -1018.62999776 Eh

Energy Value Units
HF -1018.6299978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7358 0.2116 -2.5653 3.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6221 -132.4341 -136.9339 -2.1609 -4.0040 -7.3094

JOB |

Energies

Energy Value Units
SCF Done: -1018.62999776 Eh

Energy Value Units
HF -1018.6299978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7358 0.2116 -2.5653 3.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6221 -132.4341 -136.9339 -2.1609 -4.0040 -7.3094

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.69980231 Eh

Energy Value Units
HF -1018.6998023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6989 0.2146 -2.6051 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1744 -132.3529 -136.6661 -1.8653 -3.9736 -7.2894

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