GENERAL INFO

Title: /65 65_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475392
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H31BIN2
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: -1021.65586258 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6577 3.7977 1.2285 4.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6607 -134.9027 -135.3118 -5.2728 -1.9210 -1.1661

JOB |

Energies

Energy Value Units
SCF Done: -1021.65586258 Eh
Zero-point correction 0.445213 Eh
Thermal correction to Energy 0.469564 Eh
Thermal correction to Enthalpy 0.470508 Eh
Thermal correction to Gibbs Free Energy 0.388546 Eh
Sum of electronic and zero-point Energies -1021.210650 Eh
Sum of electronic and thermal Energies -1021.186299 Eh
Sum of electronic and thermal Enthalpies -1021.185355 Eh
Sum of electronic and thermal Free Energies -1021.267317 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6577 3.7977 1.2285 4.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6607 -134.9027 -135.3118 -5.2728 -1.9210 -1.1661

JOB |

Energies

Energy Value Units
SCF Done: -1022.44242121 Eh

Energy Value Units
HF -1022.4424212 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6736 3.6029 1.2433 4.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7147 -136.1685 -136.6980 -4.9673 -1.9995 -1.2033

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