GENERAL INFO

Title: /56 56_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475176
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BIP
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: -1286.11278489 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4452 4.0233 4.6445 6.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5427 -144.7121 -147.4955 3.7749 -4.6196 -6.7917

JOB |

Energies

Energy Value Units
SCF Done: -1286.11278489 Eh
Zero-point correction 0.336632 Eh
Thermal correction to Energy 0.358660 Eh
Thermal correction to Enthalpy 0.359604 Eh
Thermal correction to Gibbs Free Energy 0.280092 Eh
Sum of electronic and zero-point Energies -1285.776153 Eh
Sum of electronic and thermal Energies -1285.754125 Eh
Sum of electronic and thermal Enthalpies -1285.753180 Eh
Sum of electronic and thermal Free Energies -1285.832693 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4452 4.0233 4.6445 6.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5426 -144.7121 -147.4955 3.7749 -4.6196 -6.7917

JOB |

Energies

Energy Value Units
SCF Done: -1286.93235576 Eh

Energy Value Units
HF -1286.9323558 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4907 4.0351 4.5292 6.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0786 -145.5542 -147.7476 4.0782 -4.5356 -6.7330

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