GENERAL INFO

Title: /71 71_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475541
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: -707.490802544 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9082 5.2885 -1.6452 8.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1366 -70.3798 -95.4137 4.3187 0.4084 -2.2906

JOB |

Energies

Energy Value Units
SCF Done: -707.490802544 Eh
Zero-point correction 0.216612 Eh
Thermal correction to Energy 0.231339 Eh
Thermal correction to Enthalpy 0.232283 Eh
Thermal correction to Gibbs Free Energy 0.170770 Eh
Sum of electronic and zero-point Energies -707.274191 Eh
Sum of electronic and thermal Energies -707.259464 Eh
Sum of electronic and thermal Enthalpies -707.258519 Eh
Sum of electronic and thermal Free Energies -707.320033 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9082 5.2885 -1.6452 8.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1366 -70.3798 -95.4137 4.3187 0.4084 -2.2906

JOB |

Energies

Energy Value Units
SCF Done: -707.943008411 Eh

Energy Value Units
HF -707.9430084 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9015 5.1734 -1.5120 7.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9681 -71.2721 -96.1146 4.4902 0.8151 -2.4130

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