GENERAL INFO

Title: /77 77_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475657
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H35B3IN6
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: -1444.93142679 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5675 -4.1971 -2.2238 4.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0944 -188.0344 -192.9676 -2.4969 -8.9314 -7.1303

JOB |

Energies

Energy Value Units
SCF Done: -1444.93142679 Eh
Zero-point correction 0.541936 Eh
Thermal correction to Energy 0.574732 Eh
Thermal correction to Enthalpy 0.575677 Eh
Thermal correction to Gibbs Free Energy 0.476176 Eh
Sum of electronic and zero-point Energies -1444.389491 Eh
Sum of electronic and thermal Energies -1444.356694 Eh
Sum of electronic and thermal Enthalpies -1444.355750 Eh
Sum of electronic and thermal Free Energies -1444.455251 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5675 -4.1971 -2.2238 4.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0943 -188.0344 -192.9675 -2.4969 -8.9314 -7.1303

JOB |

Energies

Energy Value Units
SCF Done: -1446.15977005 Eh

Energy Value Units
HF -1446.1597701 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6243 -4.1492 -2.2623 4.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6551 -189.3086 -194.1444 -2.6785 -9.0306 -7.3470

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