GENERAL INFO

Title: valifenalate_CONF109_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399533
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H27ClN2O5
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: -1686.62492379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7741 3.2397 4.3828 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8875 -167.3625 -168.6445 -2.2880 -9.5679 -5.5171

JOB |

Energies

Energy Value Units
SCF Done: -1686.62492379 Eh
Zero-point correction 0.446748 Eh
Thermal correction to Energy 0.476025 Eh
Thermal correction to Enthalpy 0.476970 Eh
Thermal correction to Gibbs Free Energy 0.382872 Eh
Sum of electronic and zero-point Energies -1686.178176 Eh
Sum of electronic and thermal Energies -1686.148898 Eh
Sum of electronic and thermal Enthalpies -1686.147954 Eh
Sum of electronic and thermal Free Energies -1686.242052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7741 3.2397 4.3828 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8875 -167.3625 -168.6445 -2.2880 -9.5679 -5.5171

JOB |

Energies

Energy Value Units
SCF Done: -1686.62492379 Eh

Energy Value Units
HF -1686.6249238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7741 3.2397 4.3828 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8875 -167.3625 -168.6445 -2.2880 -9.5679 -5.5171

JOB |

Energies

Energy Value Units
SCF Done: -1686.62492379 Eh

Energy Value Units
HF -1686.6249238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7741 3.2397 4.3828 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8875 -167.3625 -168.6445 -2.2880 -9.5679 -5.5171

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.71222210 Eh

Energy Value Units
HF -1686.7122221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7823 3.1433 4.3607 5.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4005 -167.3486 -168.0620 -2.1086 -9.5120 -5.2793

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