GENERAL INFO

Title: Dicrotophos_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388575
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: -1087.05012986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6016 -0.5338 0.9796 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3915 -96.6298 -99.3075 -14.4085 -12.1081 -9.0734

JOB |

Energies

Energy Value Units
SCF Done: -1087.05012986 Eh
Zero-point correction 0.248835 Eh
Thermal correction to Energy 0.268197 Eh
Thermal correction to Enthalpy 0.269142 Eh
Thermal correction to Gibbs Free Energy 0.197769 Eh
Sum of electronic and zero-point Energies -1086.801295 Eh
Sum of electronic and thermal Energies -1086.781932 Eh
Sum of electronic and thermal Enthalpies -1086.780988 Eh
Sum of electronic and thermal Free Energies -1086.852361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6016 -0.5338 0.9796 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3915 -96.6298 -99.3075 -14.4085 -12.1081 -9.0734

JOB |

Energies

Energy Value Units
SCF Done: -1087.05012986 Eh

Energy Value Units
HF -1087.0501299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6016 -0.5338 0.9796 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3915 -96.6298 -99.3075 -14.4084 -12.1081 -9.0734

JOB |

Energies

Energy Value Units
SCF Done: -1087.05012986 Eh

Energy Value Units
HF -1087.0501299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6016 -0.5338 0.9796 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3915 -96.6298 -99.3075 -14.4084 -12.1081 -9.0734

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1087.14395839 Eh

Energy Value Units
HF -1087.1439584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6627 -0.4371 0.8945 1.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1560 -96.4143 -98.5633 -14.1441 -11.5669 -8.7892

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