GENERAL INFO

Title: /Reactants tBuI_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476165
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H9
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: -157.634881970 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.2698 0.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1285 -27.1284 -28.0070 -0.0000 -0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -157.634881970 Eh
Zero-point correction 0.116783 Eh
Thermal correction to Energy 0.123191 Eh
Thermal correction to Enthalpy 0.124135 Eh
Thermal correction to Gibbs Free Energy 0.087185 Eh
Sum of electronic and zero-point Energies -157.518099 Eh
Sum of electronic and thermal Energies -157.511691 Eh
Sum of electronic and thermal Enthalpies -157.510747 Eh
Sum of electronic and thermal Free Energies -157.547697 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.2698 0.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1285 -27.1284 -28.0070 -0.0000 -0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -157.805707619 Eh

Energy Value Units
HF -157.8057076 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.2214 0.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4651 -27.4648 -28.1923 0.0000 -0.0001 -0.0001

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