GENERAL INFO

Title: /108 108_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476352
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H29BIN2O4
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: -1701.69988358 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1772 -0.1683 -3.6379 4.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7244 -213.1787 -195.8654 -17.7411 15.3486 -1.0297

JOB |

Energies

Energy Value Units
SCF Done: -1701.69988358 Eh
Zero-point correction 0.505337 Eh
Thermal correction to Energy 0.539228 Eh
Thermal correction to Enthalpy 0.540172 Eh
Thermal correction to Gibbs Free Energy 0.434247 Eh
Sum of electronic and zero-point Energies -1701.194547 Eh
Sum of electronic and thermal Energies -1701.160655 Eh
Sum of electronic and thermal Enthalpies -1701.159711 Eh
Sum of electronic and thermal Free Energies -1701.265637 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1772 -0.1683 -3.6379 4.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7244 -213.1787 -195.8655 -17.7411 15.3486 -1.0297

JOB |

Energies

Energy Value Units
SCF Done: -1703.22976303 Eh

Energy Value Units
HF -1703.229763 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1516 -0.2656 -3.6998 4.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0006 -215.5452 -197.4145 -17.5919 15.8002 -0.1162

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