GENERAL INFO

Title: /100 100_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474111
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H20BIO3P
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: -1167.80243938 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5837 4.6560 2.3451 6.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3964 -113.0582 -107.9021 -1.5549 -2.5728 -3.3196

JOB |

Energies

Energy Value Units
SCF Done: -1167.80243938 Eh
Zero-point correction 0.272276 Eh
Thermal correction to Energy 0.293966 Eh
Thermal correction to Enthalpy 0.294910 Eh
Thermal correction to Gibbs Free Energy 0.215732 Eh
Sum of electronic and zero-point Energies -1167.530163 Eh
Sum of electronic and thermal Energies -1167.508474 Eh
Sum of electronic and thermal Enthalpies -1167.507529 Eh
Sum of electronic and thermal Free Energies -1167.586707 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5837 4.6560 2.3451 6.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3964 -113.0582 -107.9021 -1.5549 -2.5728 -3.3196

JOB |

Energies

Energy Value Units
SCF Done: -1168.55335414 Eh

Energy Value Units
HF -1168.5533541 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4489 4.6023 2.1586 6.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5900 -113.7889 -108.6204 -1.6355 -2.4554 -3.1000

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