GENERAL INFO

Title: Dicrotophos_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388576
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: -1087.05063983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3169 -2.6283 0.4536 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1817 -100.9510 -88.0726 9.1895 -1.5884 -2.7427

JOB |

Energies

Energy Value Units
SCF Done: -1087.05063983 Eh
Zero-point correction 0.248840 Eh
Thermal correction to Energy 0.268150 Eh
Thermal correction to Enthalpy 0.269094 Eh
Thermal correction to Gibbs Free Energy 0.197952 Eh
Sum of electronic and zero-point Energies -1086.801800 Eh
Sum of electronic and thermal Energies -1086.782490 Eh
Sum of electronic and thermal Enthalpies -1086.781546 Eh
Sum of electronic and thermal Free Energies -1086.852688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3169 -2.6283 0.4536 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1817 -100.9510 -88.0726 9.1895 -1.5884 -2.7427

JOB |

Energies

Energy Value Units
SCF Done: -1087.05063983 Eh

Energy Value Units
HF -1087.0506398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3169 -2.6283 0.4536 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1817 -100.9510 -88.0726 9.1895 -1.5884 -2.7427

JOB |

Energies

Energy Value Units
SCF Done: -1087.05063983 Eh

Energy Value Units
HF -1087.0506398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3169 -2.6283 0.4536 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1817 -100.9510 -88.0726 9.1895 -1.5884 -2.7427

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1087.14496293 Eh

Energy Value Units
HF -1087.1449629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3670 -2.3857 0.4834 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7554 -100.3723 -87.9369 9.5222 -1.3135 -2.5921

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