GENERAL INFO

Title: /120 120_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476610
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H29BO4P
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: -1788.01699599 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6806 -1.8609 4.7982 8.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4056 -204.8584 -202.5576 5.4177 -9.7097 5.5199

JOB |

Energies

Energy Value Units
SCF Done: -1788.01699599 Eh
Zero-point correction 0.513294 Eh
Thermal correction to Energy 0.546156 Eh
Thermal correction to Enthalpy 0.547100 Eh
Thermal correction to Gibbs Free Energy 0.446431 Eh
Sum of electronic and zero-point Energies -1787.503702 Eh
Sum of electronic and thermal Energies -1787.470840 Eh
Sum of electronic and thermal Enthalpies -1787.469896 Eh
Sum of electronic and thermal Free Energies -1787.570565 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6806 -1.8609 4.7982 8.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4057 -204.8585 -202.5577 5.4177 -9.7097 5.5199

JOB |

Energies

Energy Value Units
SCF Done: -1789.69850663 Eh

Energy Value Units
HF -1789.6985066 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7178 -1.9864 4.8076 8.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1334 -206.3418 -202.9939 5.4561 -9.6769 5.5761

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