GENERAL INFO

Title: /100 100_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474095
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BO7P
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: -1208.03451013 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0671 0.3996 0.4016 2.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2617 -108.2348 -109.2781 -2.8306 4.8203 3.0696

JOB |

Energies

Energy Value Units
SCF Done: -1208.03451013 Eh
Zero-point correction 0.284402 Eh
Thermal correction to Energy 0.308347 Eh
Thermal correction to Enthalpy 0.309292 Eh
Thermal correction to Gibbs Free Energy 0.228043 Eh
Sum of electronic and zero-point Energies -1207.750108 Eh
Sum of electronic and thermal Energies -1207.726163 Eh
Sum of electronic and thermal Enthalpies -1207.725218 Eh
Sum of electronic and thermal Free Energies -1207.806468 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0671 0.3996 0.4016 2.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2617 -108.2348 -109.2781 -2.8306 4.8203 3.0696

JOB |

Energies

Energy Value Units
SCF Done: -1209.17205535 Eh

Energy Value Units
HF -1209.1720554 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0148 0.3519 0.2624 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2745 -109.9462 -109.8646 -2.9058 5.2396 3.0469

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