GENERAL INFO

Title: fosamine_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379795
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C3H8NO4P
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: -816.409095474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3628 -3.1880 -0.5977 3.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6512 -55.5558 -67.2569 -1.1256 7.2443 -5.6533

JOB |

Energies

Energy Value Units
SCF Done: -816.409095474 Eh
Zero-point correction 0.127431 Eh
Thermal correction to Energy 0.138507 Eh
Thermal correction to Enthalpy 0.139451 Eh
Thermal correction to Gibbs Free Energy 0.089104 Eh
Sum of electronic and zero-point Energies -816.281665 Eh
Sum of electronic and thermal Energies -816.270589 Eh
Sum of electronic and thermal Enthalpies -816.269644 Eh
Sum of electronic and thermal Free Energies -816.319992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3628 -3.1880 -0.5978 3.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6512 -55.5558 -67.2569 -1.1256 7.2443 -5.6533

JOB |

Energies

Energy Value Units
SCF Done: -816.409095474 Eh

Energy Value Units
HF -816.4090955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3628 -3.1880 -0.5977 3.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6512 -55.5558 -67.2569 -1.1256 7.2443 -5.6533

JOB |

Energies

Energy Value Units
SCF Done: -816.409095474 Eh

Energy Value Units
HF -816.4090955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3628 -3.1880 -0.5977 3.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6512 -55.5558 -67.2569 -1.1256 7.2443 -5.6533

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -816.477092622 Eh

Energy Value Units
HF -816.4770926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4440 -2.9367 -0.5872 3.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6303 -54.8638 -66.4910 -1.1410 7.1771 -5.4913

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