GENERAL INFO

Title: Heptenophos_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388352
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: -1452.88802761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0353 -1.0498 -0.3230 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4806 -104.8080 -95.8350 4.5503 -1.2457 8.4222

JOB |

Energies

Energy Value Units
SCF Done: -1452.88802761 Eh
Zero-point correction 0.204033 Eh
Thermal correction to Energy 0.220256 Eh
Thermal correction to Enthalpy 0.221200 Eh
Thermal correction to Gibbs Free Energy 0.156911 Eh
Sum of electronic and zero-point Energies -1452.683995 Eh
Sum of electronic and thermal Energies -1452.667772 Eh
Sum of electronic and thermal Enthalpies -1452.666828 Eh
Sum of electronic and thermal Free Energies -1452.731116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0353 -1.0498 -0.3230 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4806 -104.8080 -95.8350 4.5503 -1.2457 8.4222

JOB |

Energies

Energy Value Units
SCF Done: -1452.88802761 Eh

Energy Value Units
HF -1452.8880276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0353 -1.0498 -0.3230 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4806 -104.8080 -95.8350 4.5503 -1.2456 8.4222

JOB |

Energies

Energy Value Units
SCF Done: -1452.88802761 Eh

Energy Value Units
HF -1452.8880276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0353 -1.0498 -0.3230 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4806 -104.8080 -95.8350 4.5503 -1.2456 8.4222

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.98168521 Eh

Energy Value Units
HF -1452.9816852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0451 -0.8784 -0.4468 2.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5001 -104.2268 -95.4911 4.8982 -1.4243 8.0317

Report data Creative Commons License
This HTML file Creative Commons License