GENERAL INFO

Title: /120 120_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476624
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H30BIP
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: -1747.76639643 Eh

Spin

S^2

S**2 before annihilation = 0.7715

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7548 -5.6654 3.3910 6.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9455 -208.4534 -203.4925 -2.7507 -0.3092 4.1540

JOB |

Energies

Energy Value Units
SCF Done: -1747.76639643 Eh
Zero-point correction 0.504597 Eh
Thermal correction to Energy 0.535686 Eh
Thermal correction to Enthalpy 0.536630 Eh
Thermal correction to Gibbs Free Energy 0.435698 Eh
Sum of electronic and zero-point Energies -1747.261799 Eh
Sum of electronic and thermal Energies -1747.230710 Eh
Sum of electronic and thermal Enthalpies -1747.229766 Eh
Sum of electronic and thermal Free Energies -1747.330699 Eh

Spin

S^2

S**2 before annihilation = 0.7715

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7548 -5.6654 3.3910 6.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9455 -208.4534 -203.4925 -2.7507 -0.3092 4.1540

JOB |

Energies

Energy Value Units
SCF Done: -1749.06805362 Eh

Energy Value Units
HF -1749.0680536 Eh

Spin

S^2

S**2 before annihilation = 0.7706

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 -5.5301 3.3700 6.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8961 -209.2702 -204.2881 -2.3600 -0.4026 4.2186

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