GENERAL INFO

Title: tecloftalam_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402468
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: -3578.53358666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9169 -0.3238 1.0976 1.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9390 -180.4409 -177.7289 -4.4640 -10.7646 -7.0340

JOB |

Energies

Energy Value Units
SCF Done: -3578.53358666 Eh
Zero-point correction 0.163955 Eh
Thermal correction to Energy 0.186644 Eh
Thermal correction to Enthalpy 0.187589 Eh
Thermal correction to Gibbs Free Energy 0.107084 Eh
Sum of electronic and zero-point Energies -3578.369631 Eh
Sum of electronic and thermal Energies -3578.346942 Eh
Sum of electronic and thermal Enthalpies -3578.345998 Eh
Sum of electronic and thermal Free Energies -3578.426502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9169 -0.3238 1.0976 1.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9390 -180.4409 -177.7289 -4.4640 -10.7645 -7.0340

JOB |

Energies

Energy Value Units
SCF Done: -3578.53358666 Eh

Energy Value Units
HF -3578.5335867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9169 -0.3238 1.0976 1.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9389 -180.4409 -177.7289 -4.4640 -10.7645 -7.0340

JOB |

Energies

Energy Value Units
SCF Done: -3578.53358666 Eh

Energy Value Units
HF -3578.5335867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9169 -0.3238 1.0976 1.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9389 -180.4409 -177.7289 -4.4640 -10.7645 -7.0340

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3578.62548170 Eh

Energy Value Units
HF -3578.6254817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8703 -0.3057 1.0953 1.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4506 -179.7129 -176.6716 -4.2431 -10.2203 -6.9216

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