GENERAL INFO

Title: /60 60_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475280
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H35BIN2
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: -1252.52493752 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3460 -4.7651 4.2373 8.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7181 -167.7373 -171.3864 -12.5790 -0.8349 5.3287

JOB |

Energies

Energy Value Units
SCF Done: -1252.52493752 Eh
Zero-point correction 0.524772 Eh
Thermal correction to Energy 0.556592 Eh
Thermal correction to Enthalpy 0.557536 Eh
Thermal correction to Gibbs Free Energy 0.454127 Eh
Sum of electronic and zero-point Energies -1252.000166 Eh
Sum of electronic and thermal Energies -1251.968346 Eh
Sum of electronic and thermal Enthalpies -1251.967402 Eh
Sum of electronic and thermal Free Energies -1252.070810 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3460 -4.7651 4.2373 8.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7181 -167.7373 -171.3864 -12.5790 -0.8349 5.3287

JOB |

Energies

Energy Value Units
SCF Done: -1253.54676754 Eh

Energy Value Units
HF -1253.5467675 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3870 -4.5694 4.0761 8.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6231 -169.0323 -172.8866 -12.5880 -0.8990 5.1867

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