GENERAL INFO

Title: quintozene_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398417
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6Cl5NO2
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: -2734.95541290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7653 0.0000 0.0000 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7892 -107.7112 -115.9166 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2734.95541290 Eh
Zero-point correction 0.053485 Eh
Thermal correction to Energy 0.066842 Eh
Thermal correction to Enthalpy 0.067786 Eh
Thermal correction to Gibbs Free Energy 0.010927 Eh
Sum of electronic and zero-point Energies -2734.901928 Eh
Sum of electronic and thermal Energies -2734.888571 Eh
Sum of electronic and thermal Enthalpies -2734.887627 Eh
Sum of electronic and thermal Free Energies -2734.944486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7653 0.0000 0.0000 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7892 -107.7112 -115.9166 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2734.95541290 Eh

Energy Value Units
HF -2734.9554129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7653 0.0000 0.0000 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7892 -107.7112 -115.9166 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2734.95541290 Eh

Energy Value Units
HF -2734.9554129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7653 0.0000 0.0000 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7892 -107.7112 -115.9166 -0.0000 -0.0000 -0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2735.01650906 Eh

Energy Value Units
HF -2735.0165091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6041 0.0000 0.0000 2.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5502 -107.3392 -114.9530 -0.0000 -0.0000 -0.0000

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