GENERAL INFO

Title: /113 1tay_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476468
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H18BIN3
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: -802.023581822 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7499 1.7713 3.7482 4.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8453 -103.7161 -98.0892 1.5970 -8.8053 -7.9831

JOB |

Energies

Energy Value Units
SCF Done: -802.023581822 Eh
Zero-point correction 0.261999 Eh
Thermal correction to Energy 0.279127 Eh
Thermal correction to Enthalpy 0.280072 Eh
Thermal correction to Gibbs Free Energy 0.214123 Eh
Sum of electronic and zero-point Energies -801.761583 Eh
Sum of electronic and thermal Energies -801.744454 Eh
Sum of electronic and thermal Enthalpies -801.743510 Eh
Sum of electronic and thermal Free Energies -801.809459 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7499 1.7713 3.7482 4.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8453 -103.7161 -98.0892 1.5970 -8.8053 -7.9831

JOB |

Energies

Energy Value Units
SCF Done: -802.580019362 Eh

Energy Value Units
HF -802.5800194 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7734 1.8449 3.7281 4.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5863 -104.8539 -98.8126 1.7498 -8.6309 -8.0010

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