GENERAL INFO

Title: /6 6_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475257
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H10BF6IN3O
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: -1775.39899278 Eh

Spin

S^2

S**2 before annihilation = 0.7752

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6533 -3.8328 4.7016 14.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1186 -173.3539 -168.9115 4.2089 -14.7215 -4.0676

JOB |

Energies

Energy Value Units
SCF Done: -1775.39899278 Eh
Zero-point correction 0.252139 Eh
Thermal correction to Energy 0.276962 Eh
Thermal correction to Enthalpy 0.277906 Eh
Thermal correction to Gibbs Free Energy 0.190240 Eh
Sum of electronic and zero-point Energies -1775.146854 Eh
Sum of electronic and thermal Energies -1775.122031 Eh
Sum of electronic and thermal Enthalpies -1775.121087 Eh
Sum of electronic and thermal Free Energies -1775.208753 Eh

Spin

S^2

S**2 before annihilation = 0.7752

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6533 -3.8328 4.7016 14.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1186 -173.3539 -168.9115 4.2089 -14.7215 -4.0676

JOB |

Energies

Energy Value Units
SCF Done: -1777.08043823 Eh

Energy Value Units
HF -1777.0804382 Eh

Spin

S^2

S**2 before annihilation = 0.7732

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8254 -3.7741 4.6781 14.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5120 -174.2486 -169.6926 4.2922 -14.6974 -4.4383

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