GENERAL INFO

Title: /56 56_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475165
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H19BO2P
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: -1136.78172358 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5428 -0.2651 -3.0338 3.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3882 -117.2337 -127.9195 0.1025 3.0304 2.2621

JOB |

Energies

Energy Value Units
SCF Done: -1136.78172358 Eh
Zero-point correction 0.311102 Eh
Thermal correction to Energy 0.331691 Eh
Thermal correction to Enthalpy 0.332635 Eh
Thermal correction to Gibbs Free Energy 0.257461 Eh
Sum of electronic and zero-point Energies -1136.470621 Eh
Sum of electronic and thermal Energies -1136.450033 Eh
Sum of electronic and thermal Enthalpies -1136.449089 Eh
Sum of electronic and thermal Free Energies -1136.524262 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5428 -0.2651 -3.0338 3.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3881 -117.2337 -127.9195 0.1025 3.0304 2.2621

JOB |

Energies

Energy Value Units
SCF Done: -1137.76684991 Eh

Energy Value Units
HF -1137.7668499 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5642 -0.3018 -2.8058 3.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1163 -117.6457 -128.2353 0.2267 2.3770 1.8788

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