GENERAL INFO

Title: Mevinphos_E_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388197
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H13O6P
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: -1067.60279134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7584 0.4388 3.4157 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5703 -86.2435 -94.4764 12.2096 8.7908 -7.0248

JOB |

Energies

Energy Value Units
SCF Done: -1067.60279134 Eh
Zero-point correction 0.208924 Eh
Thermal correction to Energy 0.226357 Eh
Thermal correction to Enthalpy 0.227301 Eh
Thermal correction to Gibbs Free Energy 0.161303 Eh
Sum of electronic and zero-point Energies -1067.393867 Eh
Sum of electronic and thermal Energies -1067.376434 Eh
Sum of electronic and thermal Enthalpies -1067.375490 Eh
Sum of electronic and thermal Free Energies -1067.441489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7584 0.4388 3.4157 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5703 -86.2435 -94.4764 12.2096 8.7908 -7.0248

JOB |

Energies

Energy Value Units
SCF Done: -1067.60279134 Eh

Energy Value Units
HF -1067.6027913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7584 0.4388 3.4157 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5703 -86.2435 -94.4764 12.2096 8.7908 -7.0248

JOB |

Energies

Energy Value Units
SCF Done: -1067.60279134 Eh

Energy Value Units
HF -1067.6027913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7584 0.4388 3.4157 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5703 -86.2435 -94.4764 12.2096 8.7908 -7.0248

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.69645026 Eh

Energy Value Units
HF -1067.6964503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9658 0.4648 3.2668 3.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3099 -86.0009 -93.6499 12.0874 8.5264 -6.8531

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