GENERAL INFO

Title: /121 121_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476647
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H28BIO3P
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: -1629.44425556 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2228 -4.4299 5.2498 6.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8338 -170.2967 -169.9376 1.9236 2.7596 -1.2446

JOB |

Energies

Energy Value Units
SCF Done: -1629.44425556 Eh
Zero-point correction 0.438927 Eh
Thermal correction to Energy 0.470129 Eh
Thermal correction to Enthalpy 0.471073 Eh
Thermal correction to Gibbs Free Energy 0.369519 Eh
Sum of electronic and zero-point Energies -1629.005328 Eh
Sum of electronic and thermal Energies -1628.974126 Eh
Sum of electronic and thermal Enthalpies -1628.973182 Eh
Sum of electronic and thermal Free Energies -1629.074737 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2228 -4.4299 5.2498 6.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8338 -170.2966 -169.9376 1.9236 2.7596 -1.2446

JOB |

Energies

Energy Value Units
SCF Done: -1630.67298991 Eh

Energy Value Units
HF -1630.6729899 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2479 -4.1227 5.1130 6.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7397 -171.3902 -171.4507 1.9759 2.8912 -1.0151

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