GENERAL INFO

Title: /1 1_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474051
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: -1212.52456257 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1078 11.9908 0.0030 12.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2998 -127.8605 -169.0373 28.4606 -0.0019 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1212.52456257 Eh
Zero-point correction 0.265825 Eh
Thermal correction to Energy 0.289043 Eh
Thermal correction to Enthalpy 0.289988 Eh
Thermal correction to Gibbs Free Energy 0.206816 Eh
Sum of electronic and zero-point Energies -1212.258737 Eh
Sum of electronic and thermal Energies -1212.235519 Eh
Sum of electronic and thermal Enthalpies -1212.234575 Eh
Sum of electronic and thermal Free Energies -1212.317747 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1078 11.9908 0.0030 12.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2998 -127.8605 -169.0373 28.4606 -0.0019 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1213.53169258 Eh

Energy Value Units
HF -1213.5316926 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1851 12.1250 0.0027 12.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1526 -128.7544 -170.7616 29.1315 -0.0001 0.0123

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