GENERAL INFO

Title: /57 57_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475197
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H47BIN2
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: -1640.41190929 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1296 0.0140 3.8098 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5264 -225.1689 -241.8315 0.2337 -2.8828 0.2582

JOB |

Energies

Energy Value Units
SCF Done: -1640.41190929 Eh
Zero-point correction 0.719935 Eh
Thermal correction to Energy 0.759961 Eh
Thermal correction to Enthalpy 0.760905 Eh
Thermal correction to Gibbs Free Energy 0.644788 Eh
Sum of electronic and zero-point Energies -1639.691974 Eh
Sum of electronic and thermal Energies -1639.651948 Eh
Sum of electronic and thermal Enthalpies -1639.651004 Eh
Sum of electronic and thermal Free Energies -1639.767121 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1296 0.0140 3.8098 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5264 -225.1689 -241.8315 0.2338 -2.8827 0.2582

JOB |

Energies

Energy Value Units
SCF Done: -1641.84256542 Eh

Energy Value Units
HF -1641.8425654 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2345 0.0111 3.6592 3.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7415 -226.7037 -243.5376 0.1728 -2.9720 0.2902

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