GENERAL INFO

Title: bialaphos_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357832
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: -1389.91745803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8608 -4.2686 2.0001 4.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6869 -138.4874 -133.7152 -3.4711 -3.7479 10.8440

JOB |

Energies

Energy Value Units
SCF Done: -1389.91745803 Eh
Zero-point correction 0.353808 Eh
Thermal correction to Energy 0.377766 Eh
Thermal correction to Enthalpy 0.378710 Eh
Thermal correction to Gibbs Free Energy 0.299097 Eh
Sum of electronic and zero-point Energies -1389.563650 Eh
Sum of electronic and thermal Energies -1389.539693 Eh
Sum of electronic and thermal Enthalpies -1389.538748 Eh
Sum of electronic and thermal Free Energies -1389.618361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8608 -4.2686 2.0001 4.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6869 -138.4874 -133.7152 -3.4711 -3.7479 10.8440

JOB |

Energies

Energy Value Units
SCF Done: -1389.91745803 Eh

Energy Value Units
HF -1389.917458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8608 -4.2686 2.0001 4.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6869 -138.4874 -133.7152 -3.4711 -3.7479 10.8440

JOB |

Energies

Energy Value Units
SCF Done: -1389.91745803 Eh

Energy Value Units
HF -1389.917458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8608 -4.2686 2.0001 4.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6869 -138.4874 -133.7152 -3.4711 -3.7479 10.8440

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.01191365 Eh

Energy Value Units
HF -1390.0119136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9274 -4.3373 2.0503 4.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8730 -137.5024 -133.0437 -3.2765 -3.7927 10.5984

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