GENERAL INFO

Title: /138 138_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477010
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C19H35BIN2O2
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: -1326.59890885 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0326 -1.7872 3.1528 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6265 -175.4220 -187.3459 4.4965 -1.3193 3.6920

JOB |

Energies

Energy Value Units
SCF Done: -1326.59890885 Eh
Zero-point correction 0.525394 Eh
Thermal correction to Energy 0.554257 Eh
Thermal correction to Enthalpy 0.555201 Eh
Thermal correction to Gibbs Free Energy 0.465323 Eh
Sum of electronic and zero-point Energies -1326.073515 Eh
Sum of electronic and thermal Energies -1326.044652 Eh
Sum of electronic and thermal Enthalpies -1326.043708 Eh
Sum of electronic and thermal Free Energies -1326.133586 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0326 -1.7872 3.1528 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6265 -175.4220 -187.3459 4.4965 -1.3193 3.6920

JOB |

Energies

Energy Value Units
SCF Done: -1327.71976411 Eh

Energy Value Units
HF -1327.7197641 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 -1.7871 3.3029 3.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0846 -176.4971 -188.0056 4.2850 -1.2226 3.3841

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