GENERAL INFO

Title: /71 71_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475540
Program: Gaussian 16 ES64L-G16RevC.02
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: -707.466164532 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9965 -0.8044 3.7033 3.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5405 -90.2899 -95.3486 7.9588 -8.6257 4.0871

JOB |

Energies

Energy Value Units
SCF Done: -707.466164532 Eh
Zero-point correction 0.216994 Eh
Thermal correction to Energy 0.231386 Eh
Thermal correction to Enthalpy 0.232331 Eh
Thermal correction to Gibbs Free Energy 0.170959 Eh
Sum of electronic and zero-point Energies -707.249171 Eh
Sum of electronic and thermal Energies -707.234778 Eh
Sum of electronic and thermal Enthalpies -707.233834 Eh
Sum of electronic and thermal Free Energies -707.295206 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9965 -0.8044 3.7033 3.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5405 -90.2899 -95.3486 7.9588 -8.6257 4.0871

JOB |

Energies

Energy Value Units
SCF Done: -707.921474253 Eh

Energy Value Units
HF -707.9214743 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9210 -0.6504 3.6709 3.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2632 -91.1755 -96.0427 7.9140 -8.5959 3.8138

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