GENERAL INFO

Title: /131 131_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476850
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H25BO4P
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: -1100.42607066 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4284 1.3170 -4.1998 5.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2716 -98.2945 -126.0559 -4.6076 3.9911 3.8579

JOB |

Energies

Energy Value Units
SCF Done: -1100.42607066 Eh
Zero-point correction 0.355183 Eh
Thermal correction to Energy 0.379241 Eh
Thermal correction to Enthalpy 0.380185 Eh
Thermal correction to Gibbs Free Energy 0.299886 Eh
Sum of electronic and zero-point Energies -1100.070888 Eh
Sum of electronic and thermal Energies -1100.046829 Eh
Sum of electronic and thermal Enthalpies -1100.045885 Eh
Sum of electronic and thermal Free Energies -1100.126184 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4284 1.3170 -4.1998 5.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2716 -98.2945 -126.0559 -4.6076 3.9911 3.8579

JOB |

Energies

Energy Value Units
SCF Done: -1101.39924978 Eh

Energy Value Units
HF -1101.3992498 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5031 1.3933 -4.1056 5.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3084 -99.7688 -126.5759 -5.2267 3.9128 4.1747

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