GENERAL INFO

Title: /9 9_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475952
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H9BF6IN4O
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: -1753.35021566 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8056 10.7484 0.0053 14.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6234 -150.1826 -165.5254 5.6598 0.0176 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -1753.35021566 Eh
Zero-point correction 0.234778 Eh
Thermal correction to Energy 0.259202 Eh
Thermal correction to Enthalpy 0.260147 Eh
Thermal correction to Gibbs Free Energy 0.170681 Eh
Sum of electronic and zero-point Energies -1753.115438 Eh
Sum of electronic and thermal Energies -1753.091013 Eh
Sum of electronic and thermal Enthalpies -1753.090069 Eh
Sum of electronic and thermal Free Energies -1753.179534 Eh

Spin

S^2

S**2 before annihilation = 0.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8056 10.7484 0.0053 14.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6234 -150.1826 -165.5254 5.6598 0.0176 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -1755.01289789 Eh

Energy Value Units
HF -1755.0128979 Eh

Spin

S^2

S**2 before annihilation = 0.7755

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0088 10.6139 0.0051 14.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0775 -150.9270 -166.2183 5.7919 0.0182 0.0134

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