GENERAL INFO

Title: bialaphos_CONF95_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357829
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H22N3O6P
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: -1389.91477882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6044 -1.6454 -1.1602 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2997 -141.2750 -132.0169 -0.3124 0.4436 1.7655

JOB |

Energies

Energy Value Units
SCF Done: -1389.91477882 Eh
Zero-point correction 0.353286 Eh
Thermal correction to Energy 0.377270 Eh
Thermal correction to Enthalpy 0.378214 Eh
Thermal correction to Gibbs Free Energy 0.298821 Eh
Sum of electronic and zero-point Energies -1389.561492 Eh
Sum of electronic and thermal Energies -1389.537509 Eh
Sum of electronic and thermal Enthalpies -1389.536565 Eh
Sum of electronic and thermal Free Energies -1389.615958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6044 -1.6454 -1.1602 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2997 -141.2750 -132.0169 -0.3125 0.4436 1.7655

JOB |

Energies

Energy Value Units
SCF Done: -1389.91477882 Eh

Energy Value Units
HF -1389.9147788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6044 -1.6454 -1.1602 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2997 -141.2750 -132.0169 -0.3125 0.4436 1.7655

JOB |

Energies

Energy Value Units
SCF Done: -1389.91477882 Eh

Energy Value Units
HF -1389.9147788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6044 -1.6454 -1.1602 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2997 -141.2750 -132.0169 -0.3125 0.4436 1.7655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.01041667 Eh

Energy Value Units
HF -1390.0104167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5506 -1.7629 -1.1917 2.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3402 -140.2326 -131.1739 -0.4440 0.0266 1.9492

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