GENERAL INFO

Title: /126 126_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476737
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BF2IN2
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: -984.437737543 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2165 4.7830 -1.1331 8.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1718 -105.7344 -104.5614 2.1195 6.1578 -6.4373

JOB |

Energies

Energy Value Units
SCF Done: -984.437737543 Eh
Zero-point correction 0.260454 Eh
Thermal correction to Energy 0.280059 Eh
Thermal correction to Enthalpy 0.281003 Eh
Thermal correction to Gibbs Free Energy 0.208608 Eh
Sum of electronic and zero-point Energies -984.177283 Eh
Sum of electronic and thermal Energies -984.157679 Eh
Sum of electronic and thermal Enthalpies -984.156735 Eh
Sum of electronic and thermal Free Energies -984.229129 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2165 4.7830 -1.1331 8.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1718 -105.7344 -104.5614 2.1195 6.1578 -6.4373

JOB |

Energies

Energy Value Units
SCF Done: -985.210427211 Eh

Energy Value Units
HF -985.2104272 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1997 4.6510 -1.1460 8.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0039 -106.7307 -105.6096 2.1181 6.0588 -6.4736

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