GENERAL INFO

Title: /116 116_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476520
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H33BO2P
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: -1868.55935708 Eh

Spin

S^2

S**2 before annihilation = 0.7923

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7986 -6.8213 -1.3959 7.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0359 -233.6925 -224.1110 -13.5926 -10.4579 -9.0379

JOB |

Energies

Energy Value Units
SCF Done: -1868.55935708 Eh
Zero-point correction 0.590328 Eh
Thermal correction to Energy 0.625660 Eh
Thermal correction to Enthalpy 0.626604 Eh
Thermal correction to Gibbs Free Energy 0.520905 Eh
Sum of electronic and zero-point Energies -1867.969029 Eh
Sum of electronic and thermal Energies -1867.933697 Eh
Sum of electronic and thermal Enthalpies -1867.932753 Eh
Sum of electronic and thermal Free Energies -1868.038452 Eh

Spin

S^2

S**2 before annihilation = 0.7923

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7986 -6.8213 -1.3959 7.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0358 -233.6925 -224.1110 -13.5926 -10.4579 -9.0379

JOB |

Energies

Energy Value Units
SCF Done: -1870.30208670 Eh

Energy Value Units
HF -1870.3020867 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9693 -6.8971 -1.4880 8.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0194 -235.0548 -224.9881 -14.4528 -10.9444 -9.3491

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