GENERAL INFO

Title: /130 130_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476839
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H20BIP
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: -942.372959193 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3037 4.2167 0.0127 6.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0166 -98.1846 -93.7480 6.9645 0.0354 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -942.372959193 Eh
Zero-point correction 0.254535 Eh
Thermal correction to Energy 0.272412 Eh
Thermal correction to Enthalpy 0.273356 Eh
Thermal correction to Gibbs Free Energy 0.203093 Eh
Sum of electronic and zero-point Energies -942.118424 Eh
Sum of electronic and thermal Energies -942.100547 Eh
Sum of electronic and thermal Enthalpies -942.099603 Eh
Sum of electronic and thermal Free Energies -942.169866 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3037 4.2167 0.0127 6.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0166 -98.1846 -93.7480 6.9645 0.0354 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -942.835988831 Eh

Energy Value Units
HF -942.8359888 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3383 4.0947 0.0123 6.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2414 -98.6446 -94.3994 7.0113 0.0362 -0.0313

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