GENERAL INFO

Title: /32 32_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474605
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BF3IN2
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: -1275.01645056 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5831 6.1684 3.4871 9.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5507 -145.5936 -139.4239 13.2951 1.9319 4.9463

JOB |

Energies

Energy Value Units
SCF Done: -1275.01645056 Eh
Zero-point correction 0.305101 Eh
Thermal correction to Energy 0.328217 Eh
Thermal correction to Enthalpy 0.329161 Eh
Thermal correction to Gibbs Free Energy 0.245476 Eh
Sum of electronic and zero-point Energies -1274.711349 Eh
Sum of electronic and thermal Energies -1274.688233 Eh
Sum of electronic and thermal Enthalpies -1274.687289 Eh
Sum of electronic and thermal Free Energies -1274.770975 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5831 6.1684 3.4871 9.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5506 -145.5936 -139.4238 13.2951 1.9319 4.9463

JOB |

Energies

Energy Value Units
SCF Done: -1276.11243591 Eh

Energy Value Units
HF -1276.1124359 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5085 6.0509 3.4086 8.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1138 -146.6203 -140.3863 13.8112 1.6663 4.6706

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