GENERAL INFO

Title: /74 74_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475612
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BIN3
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: -917.543213102 Eh

Spin

S^2

S**2 before annihilation = 0.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 -0.3275 1.2645 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8240 -111.1158 -111.0106 -6.1299 -4.1694 2.6776

JOB |

Energies

Energy Value Units
SCF Done: -917.543213102 Eh
Zero-point correction 0.308102 Eh
Thermal correction to Energy 0.326726 Eh
Thermal correction to Enthalpy 0.327670 Eh
Thermal correction to Gibbs Free Energy 0.257089 Eh
Sum of electronic and zero-point Energies -917.235111 Eh
Sum of electronic and thermal Energies -917.216487 Eh
Sum of electronic and thermal Enthalpies -917.215543 Eh
Sum of electronic and thermal Free Energies -917.286124 Eh

Spin

S^2

S**2 before annihilation = 0.7799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 -0.3275 1.2645 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8240 -111.1159 -111.0106 -6.1299 -4.1694 2.6776

JOB |

Energies

Energy Value Units
SCF Done: -918.221266755 Eh

Energy Value Units
HF -918.2212668 Eh

Spin

S^2

S**2 before annihilation = 0.7788

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2103 -0.1809 1.3157 1.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0158 -111.8681 -112.1245 -6.0565 -4.3696 2.4432

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