GENERAL INFO

Title: /139 139_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477030
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BF3O4P
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: -1162.22052980 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2688 -1.6753 -0.5936 2.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1263 -89.1285 -91.3329 -8.4835 0.8438 -3.5510

JOB |

Energies

Energy Value Units
SCF Done: -1162.22052980 Eh
Zero-point correction 0.159942 Eh
Thermal correction to Energy 0.176958 Eh
Thermal correction to Enthalpy 0.177903 Eh
Thermal correction to Gibbs Free Energy 0.111562 Eh
Sum of electronic and zero-point Energies -1162.060588 Eh
Sum of electronic and thermal Energies -1162.043571 Eh
Sum of electronic and thermal Enthalpies -1162.042627 Eh
Sum of electronic and thermal Free Energies -1162.108967 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2688 -1.6753 -0.5936 2.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1263 -89.1285 -91.3329 -8.4835 0.8438 -3.5510

JOB |

Energies

Energy Value Units
SCF Done: -1163.33727177 Eh

Energy Value Units
HF -1163.3372718 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1973 -1.7568 -0.4595 2.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5937 -90.2066 -91.4835 -8.5158 1.4020 -3.8296

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