GENERAL INFO

Title: /34 34_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474655
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H20BIN
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: -922.267342389 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3383 0.2687 1.4451 1.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7251 -115.2801 -117.4191 7.2126 2.1717 0.3603

JOB |

Energies

Energy Value Units
SCF Done: -922.267342389 Eh
Zero-point correction 0.312195 Eh
Thermal correction to Energy 0.331150 Eh
Thermal correction to Enthalpy 0.332094 Eh
Thermal correction to Gibbs Free Energy 0.260857 Eh
Sum of electronic and zero-point Energies -921.955147 Eh
Sum of electronic and thermal Energies -921.936193 Eh
Sum of electronic and thermal Enthalpies -921.935249 Eh
Sum of electronic and thermal Free Energies -922.006485 Eh

Spin

S^2

S**2 before annihilation = 0.7860

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3383 0.2687 1.4451 1.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7252 -115.2802 -117.4191 7.2126 2.1717 0.3603

JOB |

Energies

Energy Value Units
SCF Done: -922.943072059 Eh

Energy Value Units
HF -922.9430721 Eh

Spin

S^2

S**2 before annihilation = 0.7845

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2552 0.2657 1.5199 1.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8048 -115.8838 -118.2181 7.6111 2.2710 0.0985

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