GENERAL INFO

Title: /128 128_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476794
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C7H15BIN2
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: -707.445860591 Eh

Spin

S^2

S**2 before annihilation = 0.7765

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6114 1.3776 2.5564 2.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0206 -85.3557 -93.6530 -1.9230 5.9930 0.3671

JOB |

Energies

Energy Value Units
SCF Done: -707.445860591 Eh
Zero-point correction 0.215821 Eh
Thermal correction to Energy 0.230113 Eh
Thermal correction to Enthalpy 0.231058 Eh
Thermal correction to Gibbs Free Energy 0.170842 Eh
Sum of electronic and zero-point Energies -707.230040 Eh
Sum of electronic and thermal Energies -707.215747 Eh
Sum of electronic and thermal Enthalpies -707.214803 Eh
Sum of electronic and thermal Free Energies -707.275018 Eh

Spin

S^2

S**2 before annihilation = 0.7765

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6114 1.3776 2.5564 2.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0206 -85.3557 -93.6530 -1.9230 5.9930 0.3671

JOB |

Energies

Energy Value Units
SCF Done: -707.900818397 Eh

Energy Value Units
HF -707.9008184 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5390 1.4987 2.4819 2.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2394 -86.3509 -93.9550 -1.9425 5.8952 0.2624

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