GENERAL INFO

Title: /118 118_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476569
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BF9O4P
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: -1915.30909854 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1598 0.3996 -0.5186 1.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1987 -133.8675 -156.2076 -1.5800 1.2555 3.6810

JOB |

Energies

Energy Value Units
SCF Done: -1915.30909854 Eh
Zero-point correction 0.255629 Eh
Thermal correction to Energy 0.283589 Eh
Thermal correction to Enthalpy 0.284533 Eh
Thermal correction to Gibbs Free Energy 0.190795 Eh
Sum of electronic and zero-point Energies -1915.053470 Eh
Sum of electronic and thermal Energies -1915.025510 Eh
Sum of electronic and thermal Enthalpies -1915.024566 Eh
Sum of electronic and thermal Free Energies -1915.118303 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1598 0.3996 -0.5186 1.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1987 -133.8675 -156.2076 -1.5800 1.2555 3.6810

JOB |

Energies

Energy Value Units
SCF Done: -1917.31009323 Eh

Energy Value Units
HF -1917.3100932 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2347 0.1940 -0.2962 1.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0827 -134.9213 -156.2559 -1.4085 1.1099 3.3519

Report data Creative Commons License
This HTML file Creative Commons License