GENERAL INFO

Title: /117 117_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476553
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H40BIP
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: -1791.94228614 Eh

Spin

S^2

S**2 before annihilation = 0.7934

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 1.3079 -2.9142 3.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2179 -205.3201 -224.6944 -5.4730 7.5228 -4.4765

JOB |

Energies

Energy Value Units
SCF Done: -1791.94228614 Eh
Zero-point correction 0.621247 Eh
Thermal correction to Energy 0.657616 Eh
Thermal correction to Enthalpy 0.658560 Eh
Thermal correction to Gibbs Free Energy 0.550417 Eh
Sum of electronic and zero-point Energies -1791.321039 Eh
Sum of electronic and thermal Energies -1791.284670 Eh
Sum of electronic and thermal Enthalpies -1791.283726 Eh
Sum of electronic and thermal Free Energies -1791.391869 Eh

Spin

S^2

S**2 before annihilation = 0.7934

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 1.3079 -2.9142 3.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2180 -205.3202 -224.6944 -5.4730 7.5228 -4.4765

JOB |

Energies

Energy Value Units
SCF Done: -1793.28903161 Eh

Energy Value Units
HF -1793.2890316 Eh

Spin

S^2

S**2 before annihilation = 0.7914

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2407 -2.6527 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9170 -206.6262 -225.8010 -5.5729 7.5068 -4.4148

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