GENERAL INFO

Title: /131 131_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476851
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H25BO4P
Calculation type: Geometry optimization TS
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: -1100.41889494 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5626 1.1002 -3.3418 6.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1137 -100.2165 -123.7655 -4.1836 5.4613 4.0629

JOB |

Energies

Energy Value Units
SCF Done: -1100.41889494 Eh
Zero-point correction 0.352361 Eh
Thermal correction to Energy 0.375450 Eh
Thermal correction to Enthalpy 0.376394 Eh
Thermal correction to Gibbs Free Energy 0.299322 Eh
Sum of electronic and zero-point Energies -1100.066534 Eh
Sum of electronic and thermal Energies -1100.043445 Eh
Sum of electronic and thermal Enthalpies -1100.042500 Eh
Sum of electronic and thermal Free Energies -1100.119573 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5626 1.1002 -3.3418 6.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1137 -100.2165 -123.7655 -4.1836 5.4613 4.0629

JOB |

Energies

Energy Value Units
SCF Done: -1101.39054334 Eh

Energy Value Units
HF -1101.3905433 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6421 1.1940 -3.2436 6.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1270 -101.7916 -124.3276 -4.7493 5.3663 4.4799

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