GENERAL INFO

Title: /136 136_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476966
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C9H21BIN2
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: -787.214765291 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3524 -0.2133 4.8057 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1033 -98.2499 -109.8622 0.5034 9.0802 0.4100

JOB |

Energies

Energy Value Units
SCF Done: -787.214765291 Eh
Zero-point correction 0.296222 Eh
Thermal correction to Energy 0.314497 Eh
Thermal correction to Enthalpy 0.315441 Eh
Thermal correction to Gibbs Free Energy 0.243263 Eh
Sum of electronic and zero-point Energies -786.918543 Eh
Sum of electronic and thermal Energies -786.900268 Eh
Sum of electronic and thermal Enthalpies -786.899324 Eh
Sum of electronic and thermal Free Energies -786.971502 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3524 -0.2133 4.8056 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1033 -98.2499 -109.8622 0.5034 9.0802 0.4100

JOB |

Energies

Energy Value Units
SCF Done: -787.752590936 Eh

Energy Value Units
HF -787.7525909 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4039 -0.2292 4.7458 4.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9474 -99.3112 -110.4749 0.3778 9.0242 0.3997

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