GENERAL INFO

Title: /5 5_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475023
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BIN6
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: -1077.30780335 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5712 10.7357 0.0052 12.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7099 -108.7894 -132.4752 31.4674 0.0065 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1077.30780335 Eh
Zero-point correction 0.243293 Eh
Thermal correction to Energy 0.263180 Eh
Thermal correction to Enthalpy 0.264124 Eh
Thermal correction to Gibbs Free Energy 0.190145 Eh
Sum of electronic and zero-point Energies -1077.064510 Eh
Sum of electronic and thermal Energies -1077.044623 Eh
Sum of electronic and thermal Enthalpies -1077.043679 Eh
Sum of electronic and thermal Free Energies -1077.117659 Eh

Spin

S^2

S**2 before annihilation = 0.7608

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5712 10.7357 0.0052 12.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7100 -108.7894 -132.4752 31.4674 0.0065 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1078.16971981 Eh

Energy Value Units
HF -1078.1697198 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8567 10.7884 0.0052 12.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2438 -110.2916 -133.2504 32.5743 0.0065 0.0111

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