GENERAL INFO

Title: mandestrobin_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233720
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
1.9289 -0.1022 1.8236 2.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5084 -133.2103 -132.4647 0.8225 5.7724 4.8190

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 0.408983 Eh
Thermal correction to Gibbs Free Energy 0.328047 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 -1018.301144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9289 -0.1022 1.8236 2.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5084 -133.2103 -132.4647 0.8225 5.7724 4.8190

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
1.9289 -0.1022 1.8236 2.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5085 -133.2103 -132.4648 0.8225 5.7724 4.8190

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
1.9289 -0.1022 1.8236 2.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5085 -133.2103 -132.4648 0.8225 5.7724 4.8190

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.69906055 Eh

Energy Value Units
HF -1018.6990606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9851 -0.0820 1.8262 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7659 -133.1524 -132.5408 1.1230 5.7722 4.8895

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