GENERAL INFO

Title: /116 116_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476531
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H36BIP
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: -2017.90479245 Eh

Spin

S^2

S**2 before annihilation = 0.7875

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2841 -2.8261 4.4863 5.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8524 -243.2692 -243.2529 5.3511 2.4192 0.1464

JOB |

Energies

Energy Value Units
SCF Done: -2017.90479245 Eh
Zero-point correction 0.614454 Eh
Thermal correction to Energy 0.652230 Eh
Thermal correction to Enthalpy 0.653174 Eh
Thermal correction to Gibbs Free Energy 0.537955 Eh
Sum of electronic and zero-point Energies -2017.290339 Eh
Sum of electronic and thermal Energies -2017.252563 Eh
Sum of electronic and thermal Enthalpies -2017.251619 Eh
Sum of electronic and thermal Free Energies -2017.366837 Eh

Spin

S^2

S**2 before annihilation = 0.7875

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2841 -2.8261 4.4863 5.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8524 -243.2691 -243.2529 5.3511 2.4192 0.1464

JOB |

Energies

Energy Value Units
SCF Done: -2019.48346197 Eh

Energy Value Units
HF -2019.483462 Eh

Spin

S^2

S**2 before annihilation = 0.7857

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2819 -2.7349 4.3795 5.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1256 -244.3230 -244.3432 5.3429 2.6284 0.2516

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