GENERAL INFO

Title: fenpicoxamid_CONF307_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424244
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C31H38N2O11
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: -2141.91240528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 1.6067 5.8861 6.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2680 -250.9280 -270.8164 -13.0843 0.0035 -5.5493

JOB |

Energies

Energy Value Units
SCF Done: -2141.91240529 Eh
Zero-point correction 0.667361 Eh
Thermal correction to Energy 0.711118 Eh
Thermal correction to Enthalpy 0.712062 Eh
Thermal correction to Gibbs Free Energy 0.584964 Eh
Sum of electronic and zero-point Energies -2141.245044 Eh
Sum of electronic and thermal Energies -2141.201287 Eh
Sum of electronic and thermal Enthalpies -2141.200343 Eh
Sum of electronic and thermal Free Energies -2141.327441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 1.6067 5.8861 6.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2680 -250.9280 -270.8164 -13.0843 0.0035 -5.5493

JOB |

Energies

Energy Value Units
SCF Done: -2141.91240529 Eh

Energy Value Units
HF -2141.9124053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 1.6067 5.8861 6.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2680 -250.9280 -270.8164 -13.0843 0.0035 -5.5493

JOB |

Energies

Energy Value Units
SCF Done: -2141.91240529 Eh

Energy Value Units
HF -2141.9124053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 1.6067 5.8861 6.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2680 -250.9280 -270.8164 -13.0843 0.0035 -5.5493

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2142.05940074 Eh

Energy Value Units
HF -2142.0594007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8848 1.6279 5.6950 5.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3528 -250.4899 -270.1036 -12.8740 1.0632 -5.3965

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