GENERAL INFO

Title: Phosphamidon_Z_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388004
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19ClNO5P
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: -1625.33060547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7314 -0.4309 -0.6071 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8259 -116.7713 -132.2304 -4.7206 -18.8862 -7.8638

JOB |

Energies

Energy Value Units
SCF Done: -1625.33060547 Eh
Zero-point correction 0.297061 Eh
Thermal correction to Energy 0.319671 Eh
Thermal correction to Enthalpy 0.320615 Eh
Thermal correction to Gibbs Free Energy 0.243414 Eh
Sum of electronic and zero-point Energies -1625.033545 Eh
Sum of electronic and thermal Energies -1625.010935 Eh
Sum of electronic and thermal Enthalpies -1625.009990 Eh
Sum of electronic and thermal Free Energies -1625.087191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7314 -0.4309 -0.6071 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8259 -116.7713 -132.2304 -4.7206 -18.8862 -7.8638

JOB |

Energies

Energy Value Units
SCF Done: -1625.33060547 Eh

Energy Value Units
HF -1625.3306055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7314 -0.4309 -0.6071 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8259 -116.7713 -132.2304 -4.7206 -18.8862 -7.8638

JOB |

Energies

Energy Value Units
SCF Done: -1625.33060547 Eh

Energy Value Units
HF -1625.3306055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7314 -0.4309 -0.6071 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8259 -116.7713 -132.2304 -4.7206 -18.8862 -7.8638

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.43442417 Eh

Energy Value Units
HF -1625.4344242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8025 -0.3259 -0.6584 1.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4082 -116.6405 -131.1792 -4.9732 -18.3534 -7.6344

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