GENERAL INFO

Title: tecloftalam_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402472
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: -3578.53519929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1541 0.7645 0.3746 0.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3194 -169.8156 -183.0060 2.7375 8.6886 2.4099

JOB |

Energies

Energy Value Units
SCF Done: -3578.53519929 Eh
Zero-point correction 0.164023 Eh
Thermal correction to Energy 0.186642 Eh
Thermal correction to Enthalpy 0.187586 Eh
Thermal correction to Gibbs Free Energy 0.107728 Eh
Sum of electronic and zero-point Energies -3578.371177 Eh
Sum of electronic and thermal Energies -3578.348557 Eh
Sum of electronic and thermal Enthalpies -3578.347613 Eh
Sum of electronic and thermal Free Energies -3578.427471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1541 0.7645 0.3746 0.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3194 -169.8156 -183.0060 2.7375 8.6886 2.4099

JOB |

Energies

Energy Value Units
SCF Done: -3578.53519929 Eh

Energy Value Units
HF -3578.5351993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1541 0.7645 0.3746 0.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3194 -169.8156 -183.0060 2.7375 8.6886 2.4099

JOB |

Energies

Energy Value Units
SCF Done: -3578.53519929 Eh

Energy Value Units
HF -3578.5351993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1541 0.7645 0.3746 0.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3194 -169.8156 -183.0060 2.7375 8.6886 2.4099

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3578.62716278 Eh

Energy Value Units
HF -3578.6271628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2168 0.6913 0.3962 0.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5537 -169.3177 -181.9552 2.4228 8.1061 2.4024

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