GENERAL INFO

Title: /89 89_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475939
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H26BIN
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: -773.621866781 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9066 3.7610 1.2879 7.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2584 -113.6585 -108.2334 1.8204 -0.5846 -2.8951

JOB |

Energies

Energy Value Units
SCF Done: -773.621866781 Eh
Zero-point correction 0.353341 Eh
Thermal correction to Energy 0.372961 Eh
Thermal correction to Enthalpy 0.373905 Eh
Thermal correction to Gibbs Free Energy 0.303009 Eh
Sum of electronic and zero-point Energies -773.268525 Eh
Sum of electronic and thermal Energies -773.248906 Eh
Sum of electronic and thermal Enthalpies -773.247962 Eh
Sum of electronic and thermal Free Energies -773.318858 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9066 3.7610 1.2879 7.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2585 -113.6585 -108.2334 1.8204 -0.5846 -2.8951

JOB |

Energies

Energy Value Units
SCF Done: -774.145634467 Eh

Energy Value Units
HF -774.1456345 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7658 3.7407 1.1508 6.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2349 -114.5180 -109.1259 1.3913 -0.5310 -2.6375

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