GENERAL INFO

Title: /117 117_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476554
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: -1791.93946079 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 -0.9168 4.9638 5.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9904 -218.6822 -218.4548 3.2746 0.1523 -8.4124

JOB |

Energies

Energy Value Units
SCF Done: -1791.93946079 Eh
Zero-point correction 0.619360 Eh
Thermal correction to Energy 0.656851 Eh
Thermal correction to Enthalpy 0.657795 Eh
Thermal correction to Gibbs Free Energy 0.546319 Eh
Sum of electronic and zero-point Energies -1791.320101 Eh
Sum of electronic and thermal Energies -1791.282610 Eh
Sum of electronic and thermal Enthalpies -1791.281666 Eh
Sum of electronic and thermal Free Energies -1791.393142 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 -0.9167 4.9638 5.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9905 -218.6822 -218.4548 3.2746 0.1522 -8.4124

JOB |

Energies

Energy Value Units
SCF Done: -1793.28192468 Eh

Energy Value Units
HF -1793.2819247 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7182 -0.8234 4.9447 5.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3193 -220.1729 -219.9122 3.5022 0.1911 -8.5242

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