GENERAL INFO

Title: /1 1_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474068
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BIN5O
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: -1212.56350738 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1735 7.3727 4.1164 14.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2972 -135.7006 -155.4722 4.3578 1.8661 16.0153

JOB |

Energies

Energy Value Units
SCF Done: -1212.56350738 Eh
Zero-point correction 0.269378 Eh
Thermal correction to Energy 0.291889 Eh
Thermal correction to Enthalpy 0.292833 Eh
Thermal correction to Gibbs Free Energy 0.211471 Eh
Sum of electronic and zero-point Energies -1212.294129 Eh
Sum of electronic and thermal Energies -1212.271619 Eh
Sum of electronic and thermal Enthalpies -1212.270675 Eh
Sum of electronic and thermal Free Energies -1212.352036 Eh

Spin

S^2

S**2 before annihilation = 0.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1735 7.3727 4.1164 14.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2971 -135.7005 -155.4722 4.3578 1.8661 16.0153

JOB |

Energies

Energy Value Units
SCF Done: -1213.57219607 Eh

Energy Value Units
HF -1213.5721961 Eh

Spin

S^2

S**2 before annihilation = 0.7750

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4537 7.4324 4.1714 15.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2091 -136.6899 -156.8832 4.7061 2.1375 16.7116

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