GENERAL INFO

Title: /139 139_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477016
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H7BF3IP
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: -1195.68271878 Eh

Spin

S^2

S**2 before annihilation = 0.7523

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2258 1.1850 -0.0002 1.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4087 -97.4501 -91.7948 4.6979 -0.0007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1195.68271878 Eh
Zero-point correction 0.121388 Eh
Thermal correction to Energy 0.135433 Eh
Thermal correction to Enthalpy 0.136377 Eh
Thermal correction to Gibbs Free Energy 0.074714 Eh
Sum of electronic and zero-point Energies -1195.561330 Eh
Sum of electronic and thermal Energies -1195.547286 Eh
Sum of electronic and thermal Enthalpies -1195.546342 Eh
Sum of electronic and thermal Free Energies -1195.608005 Eh

Spin

S^2

S**2 before annihilation = 0.7523

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2258 1.1850 -0.0002 1.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4087 -97.4501 -91.7948 4.6979 -0.0007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1196.48999136 Eh

Energy Value Units
HF -1196.4899914 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2749 1.2874 -0.0002 1.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4638 -97.6755 -91.9315 4.7130 -0.0007 0.0007

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