GENERAL INFO

Title: /139 139_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477022
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H8BF3OP
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: -859.440240132 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3797 0.0868 -0.5147 0.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5364 -61.9623 -60.7039 -2.7825 1.1351 -0.7444

JOB |

Energies

Energy Value Units
SCF Done: -859.440240132 Eh
Zero-point correction 0.117742 Eh
Thermal correction to Energy 0.129419 Eh
Thermal correction to Enthalpy 0.130363 Eh
Thermal correction to Gibbs Free Energy 0.077486 Eh
Sum of electronic and zero-point Energies -859.322499 Eh
Sum of electronic and thermal Energies -859.310821 Eh
Sum of electronic and thermal Enthalpies -859.309877 Eh
Sum of electronic and thermal Free Energies -859.362754 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3797 0.0868 -0.5147 0.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5364 -61.9623 -60.7039 -2.7826 1.1351 -0.7444

JOB |

Energies

Energy Value Units
SCF Done: -860.207800073 Eh

Energy Value Units
HF -860.2078001 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4393 0.0143 -0.5184 0.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1813 -62.1070 -60.8077 -2.5185 1.1262 -0.8296

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