GENERAL INFO

Title: Naled_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388152
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H7Br2Cl2O4P
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: -6867.86575142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 0.0929 3.0616 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0173 -114.5425 -128.4391 1.4263 11.7143 -1.9128

JOB |

Energies

Energy Value Units
SCF Done: -6867.86575142 Eh
Zero-point correction 0.122467 Eh
Thermal correction to Energy 0.139313 Eh
Thermal correction to Enthalpy 0.140257 Eh
Thermal correction to Gibbs Free Energy 0.074321 Eh
Sum of electronic and zero-point Energies -6867.743285 Eh
Sum of electronic and thermal Energies -6867.726438 Eh
Sum of electronic and thermal Enthalpies -6867.725494 Eh
Sum of electronic and thermal Free Energies -6867.791431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 0.0929 3.0616 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0173 -114.5425 -128.4391 1.4263 11.7143 -1.9128

JOB |

Energies

Energy Value Units
SCF Done: -6867.86575142 Eh

Energy Value Units
HF -6867.8657514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 0.0929 3.0616 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0173 -114.5425 -128.4391 1.4263 11.7143 -1.9128

JOB |

Energies

Energy Value Units
SCF Done: -6867.86575142 Eh

Energy Value Units
HF -6867.8657514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 0.0929 3.0616 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0173 -114.5425 -128.4391 1.4263 11.7143 -1.9128

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6867.95696284 Eh

Energy Value Units
HF -6867.9569628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3493 -0.0992 3.0499 3.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0133 -114.1272 -127.4678 1.0948 11.3455 -1.7070

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