GENERAL INFO

Title: mandestrobin_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233719
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
1.9291 -0.1018 1.8237 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5097 -133.2096 -132.4646 0.8215 5.7712 4.8189

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 0.328052 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 -1018.301140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9291 -0.1018 1.8237 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5097 -133.2096 -132.4646 0.8215 5.7712 4.8189

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
1.9291 -0.1018 1.8237 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5097 -133.2096 -132.4646 0.8215 5.7712 4.8189

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
1.9291 -0.1018 1.8237 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5097 -133.2096 -132.4646 0.8215 5.7712 4.8189

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.69906050 Eh

Energy Value Units
HF -1018.6990605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9853 -0.0817 1.8263 2.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7672 -133.1518 -132.5406 1.1221 5.7711 4.8894

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