GENERAL INFO

Title: Dicrotophos_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388577
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

JOB |

Energies

Energy Value Units
SCF Done: -1087.05098937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3162 0.4092 0.0754 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5597 -103.0885 -91.3097 16.6265 3.3448 -4.7251

JOB |

Energies

Energy Value Units
SCF Done: -1087.05098937 Eh
Zero-point correction 0.248841 Eh
Thermal correction to Energy 0.268160 Eh
Thermal correction to Enthalpy 0.269104 Eh
Thermal correction to Gibbs Free Energy 0.197970 Eh
Sum of electronic and zero-point Energies -1086.802149 Eh
Sum of electronic and thermal Energies -1086.782830 Eh
Sum of electronic and thermal Enthalpies -1086.781885 Eh
Sum of electronic and thermal Free Energies -1086.853020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3162 0.4092 0.0754 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5597 -103.0885 -91.3097 16.6265 3.3448 -4.7251

JOB |

Energies

Energy Value Units
SCF Done: -1087.05098937 Eh

Energy Value Units
HF -1087.0509894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3162 0.4092 0.0754 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5597 -103.0885 -91.3097 16.6265 3.3448 -4.7251

JOB |

Energies

Energy Value Units
SCF Done: -1087.05098937 Eh

Energy Value Units
HF -1087.0509894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3162 0.4092 0.0754 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5597 -103.0885 -91.3097 16.6265 3.3448 -4.7251

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1087.14491784 Eh

Energy Value Units
HF -1087.1449178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3642 0.3453 0.1995 2.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3148 -102.3422 -91.0627 16.1972 3.5810 -4.8113

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