GENERAL INFO

Title: Dicrotophos_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388571
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1087.07152250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4843 -2.3626 -2.0606 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8169 -90.2441 -104.4201 17.7454 -21.0728 11.2871

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Energies

Energy Value Units
SCF Done: -1087.07152250 Eh
Zero-point correction 0.248220 Eh
Thermal correction to Energy 0.267666 Eh
Thermal correction to Enthalpy 0.268610 Eh
Thermal correction to Gibbs Free Energy 0.196910 Eh
Sum of electronic and zero-point Energies -1086.823302 Eh
Sum of electronic and thermal Energies -1086.803857 Eh
Sum of electronic and thermal Enthalpies -1086.802912 Eh
Sum of electronic and thermal Free Energies -1086.874612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4843 -2.3626 -2.0606 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8169 -90.2441 -104.4201 17.7454 -21.0728 11.2871

JOB |

Energies

Energy Value Units
SCF Done: -1087.07152250 Eh

Energy Value Units
HF -1087.0715225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4843 -2.3626 -2.0606 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8169 -90.2441 -104.4201 17.7454 -21.0728 11.2871

JOB |

Energies

Energy Value Units
SCF Done: -1087.07152250 Eh

Energy Value Units
HF -1087.0715225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4843 -2.3626 -2.0606 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8169 -90.2441 -104.4201 17.7454 -21.0728 11.2871

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1087.16346170 Eh

Energy Value Units
HF -1087.1634617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5412 -2.2226 -2.0266 3.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6738 -90.1062 -103.5665 17.7348 -20.5111 11.1641

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