GENERAL INFO

Title: /139 139_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477032
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BF3O4P
Calculation type: Geometry optimization Minimum
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: -1162.25025062 Eh

Spin

S^2

S**2 before annihilation = 0.7523

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6900 0.4349 0.7412 1.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4334 -80.3251 -92.2676 -10.2460 3.9726 3.9191

JOB |

Energies

Energy Value Units
SCF Done: -1162.25025062 Eh
Zero-point correction 0.166367 Eh
Thermal correction to Energy 0.184041 Eh
Thermal correction to Enthalpy 0.184985 Eh
Thermal correction to Gibbs Free Energy 0.117586 Eh
Sum of electronic and zero-point Energies -1162.083884 Eh
Sum of electronic and thermal Energies -1162.066210 Eh
Sum of electronic and thermal Enthalpies -1162.065266 Eh
Sum of electronic and thermal Free Energies -1162.132664 Eh

Spin

S^2

S**2 before annihilation = 0.7523

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6900 0.4349 0.7412 1.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4334 -80.3251 -92.2676 -10.2460 3.9726 3.9191

JOB |

Energies

Energy Value Units
SCF Done: -1163.36625642 Eh

Energy Value Units
HF -1163.3662564 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7287 0.4858 1.0076 2.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8776 -81.1578 -92.2530 -10.0096 4.0703 4.1624

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