GENERAL INFO

Title: Flupyrimin_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353112
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.35529619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0552 6.7105 1.5014 6.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6996 -109.7893 -123.8389 10.8957 -0.7979 0.7767

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Energies

Energy Value Units
SCF Done: -1500.35529619 Eh
Zero-point correction 0.207656 Eh
Thermal correction to Energy 0.225320 Eh
Thermal correction to Enthalpy 0.226264 Eh
Thermal correction to Gibbs Free Energy 0.158260 Eh
Sum of electronic and zero-point Energies -1500.147640 Eh
Sum of electronic and thermal Energies -1500.129976 Eh
Sum of electronic and thermal Enthalpies -1500.129032 Eh
Sum of electronic and thermal Free Energies -1500.197037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0552 6.7105 1.5014 6.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6996 -109.7893 -123.8389 10.8957 -0.7979 0.7767

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529619 Eh

Energy Value Units
HF -1500.3552962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0552 6.7105 1.5014 6.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6996 -109.7893 -123.8389 10.8957 -0.7979 0.7767

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529619 Eh

Energy Value Units
HF -1500.3552962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0552 6.7105 1.5014 6.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6996 -109.7893 -123.8389 10.8957 -0.7979 0.7767

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1500.43131002 Eh

Energy Value Units
HF -1500.43131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1301 6.5328 1.5193 6.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1649 -109.7631 -123.2856 10.6030 -0.6530 0.7150

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