GENERAL INFO

Title: mandestrobin_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233717
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: -1018.62919134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9282 -0.1019 1.8239 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5093 -133.2091 -132.4652 0.8228 5.7738 4.8205

JOB |

Energies

Energy Value Units
SCF Done: -1018.62919134 Eh
Zero-point correction 0.384384 Eh
Thermal correction to Energy 0.408039 Eh
Thermal correction to Enthalpy 0.408984 Eh
Thermal correction to Gibbs Free Energy 0.328043 Eh
Sum of electronic and zero-point Energies -1018.244807 Eh
Sum of electronic and thermal Energies -1018.221152 Eh
Sum of electronic and thermal Enthalpies -1018.220208 Eh
Sum of electronic and thermal Free Energies -1018.301148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9282 -0.1019 1.8239 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5093 -133.2091 -132.4652 0.8228 5.7738 4.8205

JOB |

Energies

Energy Value Units
SCF Done: -1018.62919134 Eh

Energy Value Units
HF -1018.6291913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9282 -0.1019 1.8239 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5092 -133.2091 -132.4652 0.8227 5.7738 4.8205

JOB |

Energies

Energy Value Units
SCF Done: -1018.62919134 Eh

Energy Value Units
HF -1018.6291913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9282 -0.1019 1.8239 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5092 -133.2091 -132.4652 0.8227 5.7738 4.8205

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.69906054 Eh

Energy Value Units
HF -1018.6990605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9845 -0.0817 1.8265 2.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7669 -133.1512 -132.5413 1.1233 5.7736 4.8909

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