GENERAL INFO

Title: fenpicoxamid_CONF563_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237173
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: -2141.91074602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2960 -1.9142 3.4072 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9177 -250.4631 -270.1096 6.3273 6.2311 -4.2064

JOB |

Energies

Energy Value Units
SCF Done: -2141.91074602 Eh
Zero-point correction 0.667019 Eh
Thermal correction to Energy 0.710835 Eh
Thermal correction to Enthalpy 0.711779 Eh
Thermal correction to Gibbs Free Energy 0.583101 Eh
Sum of electronic and zero-point Energies -2141.243727 Eh
Sum of electronic and thermal Energies -2141.199911 Eh
Sum of electronic and thermal Enthalpies -2141.198967 Eh
Sum of electronic and thermal Free Energies -2141.327645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2960 -1.9142 3.4072 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9177 -250.4631 -270.1096 6.3273 6.2311 -4.2064

JOB |

Energies

Energy Value Units
SCF Done: -2141.91074602 Eh

Energy Value Units
HF -2141.910746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2960 -1.9142 3.4072 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9177 -250.4631 -270.1096 6.3273 6.2311 -4.2064

JOB |

Energies

Energy Value Units
SCF Done: -2141.91074602 Eh

Energy Value Units
HF -2141.910746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2960 -1.9142 3.4072 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9177 -250.4631 -270.1096 6.3273 6.2311 -4.2064

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2142.05781305 Eh

Energy Value Units
HF -2142.057813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1665 -1.8821 3.2232 4.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1288 -250.3349 -269.0877 6.0353 7.1321 -3.9407

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