GENERAL INFO

Title: Naled_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388151
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: -6867.86347185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0066 0.1098 -1.3441 3.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1575 -114.3515 -126.8097 2.8281 5.4341 -2.3452

JOB |

Energies

Energy Value Units
SCF Done: -6867.86347185 Eh
Zero-point correction 0.122247 Eh
Thermal correction to Energy 0.139262 Eh
Thermal correction to Enthalpy 0.140206 Eh
Thermal correction to Gibbs Free Energy 0.073041 Eh
Sum of electronic and zero-point Energies -6867.741225 Eh
Sum of electronic and thermal Energies -6867.724210 Eh
Sum of electronic and thermal Enthalpies -6867.723266 Eh
Sum of electronic and thermal Free Energies -6867.790431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0066 0.1098 -1.3441 3.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1575 -114.3514 -126.8097 2.8281 5.4341 -2.3452

JOB |

Energies

Energy Value Units
SCF Done: -6867.86347185 Eh

Energy Value Units
HF -6867.8634719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0067 0.1098 -1.3441 3.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1575 -114.3515 -126.8097 2.8281 5.4342 -2.3452

JOB |

Energies

Energy Value Units
SCF Done: -6867.86347185 Eh

Energy Value Units
HF -6867.8634719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0067 0.1098 -1.3441 3.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1575 -114.3515 -126.8097 2.8281 5.4342 -2.3452

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6867.95544994 Eh

Energy Value Units
HF -6867.9554499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8587 -0.0720 -1.4633 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9935 -114.0016 -125.8860 2.7850 5.8295 -2.1727

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