GENERAL INFO

Title: mandestrobin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424023
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: -1018.62950786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 0.5480 2.8227 2.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7153 -128.6752 -138.5590 5.4964 -7.8063 -4.3368

JOB |

Energies

Energy Value Units
SCF Done: -1018.62950786 Eh
Zero-point correction 0.384472 Eh
Thermal correction to Energy 0.408011 Eh
Thermal correction to Enthalpy 0.408955 Eh
Thermal correction to Gibbs Free Energy 0.328646 Eh
Sum of electronic and zero-point Energies -1018.245036 Eh
Sum of electronic and thermal Energies -1018.221497 Eh
Sum of electronic and thermal Enthalpies -1018.220553 Eh
Sum of electronic and thermal Free Energies -1018.300861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 0.5480 2.8227 2.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7153 -128.6752 -138.5590 5.4964 -7.8063 -4.3368

JOB |

Energies

Energy Value Units
SCF Done: -1018.62950786 Eh

Energy Value Units
HF -1018.6295079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 0.5480 2.8227 2.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7153 -128.6752 -138.5590 5.4964 -7.8063 -4.3368

JOB |

Energies

Energy Value Units
SCF Done: -1018.62950786 Eh

Energy Value Units
HF -1018.6295079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 0.5480 2.8227 2.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7153 -128.6752 -138.5590 5.4964 -7.8063 -4.3368

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.69933646 Eh

Energy Value Units
HF -1018.6993365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0362 0.4716 2.7499 2.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7396 -128.8994 -138.2872 5.3498 -7.9488 -4.1920

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