GENERAL INFO

Title: tecloftalam_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402469
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H5Cl6NO3
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: -3578.53366238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2307 -0.9375 -1.3713 2.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8923 -174.4008 -187.1354 3.6970 8.3475 0.5294

JOB |

Energies

Energy Value Units
SCF Done: -3578.53366238 Eh
Zero-point correction 0.163990 Eh
Thermal correction to Energy 0.186607 Eh
Thermal correction to Enthalpy 0.187551 Eh
Thermal correction to Gibbs Free Energy 0.108000 Eh
Sum of electronic and zero-point Energies -3578.369673 Eh
Sum of electronic and thermal Energies -3578.347056 Eh
Sum of electronic and thermal Enthalpies -3578.346111 Eh
Sum of electronic and thermal Free Energies -3578.425662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2307 -0.9375 -1.3713 2.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8923 -174.4008 -187.1354 3.6970 8.3475 0.5294

JOB |

Energies

Energy Value Units
SCF Done: -3578.53366238 Eh

Energy Value Units
HF -3578.5336624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2307 -0.9375 -1.3713 2.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8923 -174.4008 -187.1354 3.6970 8.3475 0.5294

JOB |

Energies

Energy Value Units
SCF Done: -3578.53366238 Eh

Energy Value Units
HF -3578.5336624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2307 -0.9375 -1.3713 2.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8923 -174.4008 -187.1354 3.6970 8.3475 0.5294

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3578.62536998 Eh

Energy Value Units
HF -3578.62537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1892 -0.9132 -1.4178 2.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3029 -173.7502 -186.1012 3.5302 7.8731 0.6638

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