GENERAL INFO

Title: Heptenophos_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388351
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
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: -1452.88924486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7792 1.2237 1.4238 2.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2986 -106.2969 -96.6543 12.0533 2.9678 -6.2583

JOB |

Energies

Energy Value Units
SCF Done: -1452.88924486 Eh
Zero-point correction 0.204176 Eh
Thermal correction to Energy 0.220314 Eh
Thermal correction to Enthalpy 0.221258 Eh
Thermal correction to Gibbs Free Energy 0.157716 Eh
Sum of electronic and zero-point Energies -1452.685068 Eh
Sum of electronic and thermal Energies -1452.668931 Eh
Sum of electronic and thermal Enthalpies -1452.667986 Eh
Sum of electronic and thermal Free Energies -1452.731528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7792 1.2237 1.4238 2.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2986 -106.2969 -96.6543 12.0533 2.9678 -6.2583

JOB |

Energies

Energy Value Units
SCF Done: -1452.88924486 Eh

Energy Value Units
HF -1452.8892449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7792 1.2237 1.4238 2.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2986 -106.2969 -96.6543 12.0533 2.9678 -6.2583

JOB |

Energies

Energy Value Units
SCF Done: -1452.88924486 Eh

Energy Value Units
HF -1452.8892449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7792 1.2237 1.4238 2.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2986 -106.2969 -96.6543 12.0533 2.9678 -6.2583

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.98240656 Eh

Energy Value Units
HF -1452.9824066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8739 1.1499 1.4868 2.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8930 -105.6223 -96.3946 11.6783 3.3289 -6.1862

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