GENERAL INFO

Title: valifenalate_CONF108_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271468
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: -1686.62492378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7755 3.2395 4.3843 5.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8902 -167.3571 -168.6436 -2.2878 -9.5686 -5.5185

JOB |

Energies

Energy Value Units
SCF Done: -1686.62492378 Eh
Zero-point correction 0.446747 Eh
Thermal correction to Energy 0.476025 Eh
Thermal correction to Enthalpy 0.476969 Eh
Thermal correction to Gibbs Free Energy 0.382871 Eh
Sum of electronic and zero-point Energies -1686.178176 Eh
Sum of electronic and thermal Energies -1686.148899 Eh
Sum of electronic and thermal Enthalpies -1686.147955 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
1.7755 3.2395 4.3843 5.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8902 -167.3571 -168.6436 -2.2878 -9.5687 -5.5185

JOB |

Energies

Energy Value Units
SCF Done: -1686.62492378 Eh

Energy Value Units
HF -1686.6249238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7755 3.2395 4.3843 5.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8902 -167.3571 -168.6436 -2.2878 -9.5686 -5.5185

JOB |

Energies

Energy Value Units
SCF Done: -1686.62492378 Eh

Energy Value Units
HF -1686.6249238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7755 3.2395 4.3843 5.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8902 -167.3571 -168.6436 -2.2878 -9.5686 -5.5185

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.71222201 Eh

Energy Value Units
HF -1686.712222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7837 3.1431 4.3622 5.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4032 -167.3434 -168.0611 -2.1085 -9.5128 -5.2808

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