GENERAL INFO

Title: Heptenophos_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388354
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: -1452.88895683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9160 1.3895 1.0407 1.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1183 -105.4157 -96.2822 9.8347 6.5916 -7.7972

JOB |

Energies

Energy Value Units
SCF Done: -1452.88895683 Eh
Zero-point correction 0.204137 Eh
Thermal correction to Energy 0.220277 Eh
Thermal correction to Enthalpy 0.221221 Eh
Thermal correction to Gibbs Free Energy 0.157435 Eh
Sum of electronic and zero-point Energies -1452.684820 Eh
Sum of electronic and thermal Energies -1452.668680 Eh
Sum of electronic and thermal Enthalpies -1452.667736 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
0.9160 1.3895 1.0407 1.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1183 -105.4157 -96.2822 9.8347 6.5916 -7.7972

JOB |

Energies

Energy Value Units
SCF Done: -1452.88895683 Eh

Energy Value Units
HF -1452.8889568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9160 1.3895 1.0407 1.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1183 -105.4157 -96.2822 9.8347 6.5916 -7.7972

JOB |

Energies

Energy Value Units
SCF Done: -1452.88895683 Eh

Energy Value Units
HF -1452.8889568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9160 1.3895 1.0407 1.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1183 -105.4157 -96.2822 9.8347 6.5916 -7.7972

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.98212423 Eh

Energy Value Units
HF -1452.9821242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0549 1.4057 0.9314 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4804 -105.1302 -95.7739 9.7550 6.2457 -7.4567

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