GENERAL INFO

Title: Heptenophos_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388350
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: -1452.88924490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7771 1.2207 1.4273 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3057 -106.2823 -96.6699 12.0511 2.9780 -6.2667

JOB |

Energies

Energy Value Units
SCF Done: -1452.88924490 Eh
Zero-point correction 0.204176 Eh
Thermal correction to Energy 0.220313 Eh
Thermal correction to Enthalpy 0.221257 Eh
Thermal correction to Gibbs Free Energy 0.157724 Eh
Sum of electronic and zero-point Energies -1452.685069 Eh
Sum of electronic and thermal Energies -1452.668932 Eh
Sum of electronic and thermal Enthalpies -1452.667987 Eh
Sum of electronic and thermal Free Energies -1452.731521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7771 1.2207 1.4273 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3057 -106.2823 -96.6699 12.0511 2.9780 -6.2667

JOB |

Energies

Energy Value Units
SCF Done: -1452.88924490 Eh

Energy Value Units
HF -1452.8892449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7771 1.2207 1.4273 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3057 -106.2823 -96.6699 12.0511 2.9780 -6.2667

JOB |

Energies

Energy Value Units
SCF Done: -1452.88924490 Eh

Energy Value Units
HF -1452.8892449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7771 1.2207 1.4273 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3057 -106.2823 -96.6699 12.0511 2.9780 -6.2667

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.98240434 Eh

Energy Value Units
HF -1452.9824043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 1.1469 1.4902 2.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9001 -105.6079 -96.4098 11.6759 3.3389 -6.1940

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