GENERAL INFO

Title: valifenalate_CONF95_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399530
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: -1686.62456755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 3.6331 3.9711 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6095 -167.5573 -167.1042 -5.5329 -8.5808 -3.4378

JOB |

Energies

Energy Value Units
SCF Done: -1686.62456755 Eh
Zero-point correction 0.446704 Eh
Thermal correction to Energy 0.475987 Eh
Thermal correction to Enthalpy 0.476931 Eh
Thermal correction to Gibbs Free Energy 0.382819 Eh
Sum of electronic and zero-point Energies -1686.177863 Eh
Sum of electronic and thermal Energies -1686.148581 Eh
Sum of electronic and thermal Enthalpies -1686.147637 Eh
Sum of electronic and thermal Free Energies -1686.241748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 3.6331 3.9711 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6095 -167.5573 -167.1042 -5.5329 -8.5808 -3.4378

JOB |

Energies

Energy Value Units
SCF Done: -1686.62456755 Eh

Energy Value Units
HF -1686.6245676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 3.6331 3.9711 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6095 -167.5573 -167.1042 -5.5329 -8.5808 -3.4378

JOB |

Energies

Energy Value Units
SCF Done: -1686.62456755 Eh

Energy Value Units
HF -1686.6245676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 3.6331 3.9711 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6095 -167.5573 -167.1042 -5.5329 -8.5808 -3.4378

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.71173215 Eh

Energy Value Units
HF -1686.7117321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8456 3.5415 3.9617 5.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0778 -167.4905 -166.6310 -5.4212 -8.5415 -3.1425

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