GENERAL INFO

Title: /40 41_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474795
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BIN
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: -729.519144445 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2059 4.3187 0.0075 8.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8281 -100.1368 -89.4519 11.0151 0.0441 -0.0519

JOB |

Energies

Energy Value Units
SCF Done: -729.519144445 Eh
Zero-point correction 0.232666 Eh
Thermal correction to Energy 0.248859 Eh
Thermal correction to Enthalpy 0.249803 Eh
Thermal correction to Gibbs Free Energy 0.179146 Eh
Sum of electronic and zero-point Energies -729.286479 Eh
Sum of electronic and thermal Energies -729.270285 Eh
Sum of electronic and thermal Enthalpies -729.269341 Eh
Sum of electronic and thermal Free Energies -729.339999 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2059 4.3187 0.0075 8.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8282 -100.1368 -89.4519 11.0151 0.0441 -0.0519

JOB |

Energies

Energy Value Units
SCF Done: -729.992452318 Eh

Energy Value Units
HF -729.9924523 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1946 4.1277 0.0070 8.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2635 -100.5219 -90.1069 11.2350 0.0463 -0.0494

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