GENERAL INFO

Title: /139 139_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477023
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H8BF3O2P
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: -972.686944628 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2377 0.9653 0.2553 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6134 -71.2119 -71.7466 0.2122 -2.2761 -2.4025

JOB |

Energies

Energy Value Units
SCF Done: -972.686944628 Eh
Zero-point correction 0.129228 Eh
Thermal correction to Energy 0.142344 Eh
Thermal correction to Enthalpy 0.143289 Eh
Thermal correction to Gibbs Free Energy 0.086170 Eh
Sum of electronic and zero-point Energies -972.557716 Eh
Sum of electronic and thermal Energies -972.544600 Eh
Sum of electronic and thermal Enthalpies -972.543656 Eh
Sum of electronic and thermal Free Energies -972.600775 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2377 0.9653 0.2553 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6134 -71.2119 -71.7466 0.2122 -2.2761 -2.4025

JOB |

Energies

Energy Value Units
SCF Done: -973.583152485 Eh

Energy Value Units
HF -973.5831525 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3129 1.1401 0.3025 1.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1738 -71.2863 -71.9271 -0.3191 -2.5257 -2.3820

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