GENERAL INFO

Title: /122 122_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476669
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BO3P
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.118732717 Eh

Spin

S^2

S**2 before annihilation = 0.7700

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9632 0.8548 2.4138 3.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3954 -87.0663 -90.6390 -1.3537 0.4326 -2.2042

JOB |

Energies

Energy Value Units
SCF Done: -943.118732717 Eh
Zero-point correction 0.235287 Eh
Thermal correction to Energy 0.251600 Eh
Thermal correction to Enthalpy 0.252545 Eh
Thermal correction to Gibbs Free Energy 0.189675 Eh
Sum of electronic and zero-point Energies -942.883445 Eh
Sum of electronic and thermal Energies -942.867132 Eh
Sum of electronic and thermal Enthalpies -942.866188 Eh
Sum of electronic and thermal Free Energies -942.929057 Eh

Spin

S^2

S**2 before annihilation = 0.7700

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9632 0.8548 2.4138 3.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3954 -87.0663 -90.6390 -1.3537 0.4326 -2.2042

JOB |

Energies

Energy Value Units
SCF Done: -943.933334304 Eh

Energy Value Units
HF -943.9333343 Eh

Spin

S^2

S**2 before annihilation = 0.7691

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8571 0.8270 2.2964 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7805 -87.8047 -90.7642 -1.2533 0.3606 -1.7819

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