GENERAL INFO

Title: Heptenophos_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388353
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: -1452.88895671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 1.3928 1.0353 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1227 -105.4327 -96.2680 9.8402 6.5807 -7.7841

JOB |

Energies

Energy Value Units
SCF Done: -1452.88895671 Eh
Zero-point correction 0.204137 Eh
Thermal correction to Energy 0.220274 Eh
Thermal correction to Enthalpy 0.221218 Eh
Thermal correction to Gibbs Free Energy 0.157460 Eh
Sum of electronic and zero-point Energies -1452.684819 Eh
Sum of electronic and thermal Energies -1452.668683 Eh
Sum of electronic and thermal Enthalpies -1452.667739 Eh
Sum of electronic and thermal Free Energies -1452.731497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 1.3928 1.0353 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1227 -105.4327 -96.2680 9.8402 6.5807 -7.7841

JOB |

Energies

Energy Value Units
SCF Done: -1452.88895671 Eh

Energy Value Units
HF -1452.8889567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 1.3928 1.0353 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1227 -105.4327 -96.2680 9.8402 6.5807 -7.7841

JOB |

Energies

Energy Value Units
SCF Done: -1452.88895671 Eh

Energy Value Units
HF -1452.8889567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 1.3928 1.0353 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1227 -105.4327 -96.2680 9.8402 6.5807 -7.7841

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.98211946 Eh

Energy Value Units
HF -1452.9821195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0537 1.4088 0.9261 1.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4851 -105.1466 -95.7601 9.7603 6.2348 -7.4436

Report data Creative Commons License
This HTML file Creative Commons License