GENERAL INFO

Title: /7 7_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475490
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN4O2
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: -1119.42543433 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1255 8.7506 0.5038 8.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3164 -101.6058 -132.7305 -10.4364 -1.8203 1.6509

JOB |

Energies

Energy Value Units
SCF Done: -1119.42543433 Eh
Zero-point correction 0.264679 Eh
Thermal correction to Energy 0.285130 Eh
Thermal correction to Enthalpy 0.286074 Eh
Thermal correction to Gibbs Free Energy 0.210125 Eh
Sum of electronic and zero-point Energies -1119.160755 Eh
Sum of electronic and thermal Energies -1119.140305 Eh
Sum of electronic and thermal Enthalpies -1119.139361 Eh
Sum of electronic and thermal Free Energies -1119.215310 Eh

Spin

S^2

S**2 before annihilation = 0.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1255 8.7506 0.5038 8.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3164 -101.6058 -132.7305 -10.4364 -1.8203 1.6509

JOB |

Energies

Energy Value Units
SCF Done: -1120.33799670 Eh

Energy Value Units
HF -1120.3379967 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3538 8.7598 0.5203 8.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9455 -102.1741 -133.6491 -10.6890 -2.0110 1.7144

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