GENERAL INFO

Title: /133 133_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476904
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H35BIN2
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: -1633.18035393 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6462 5.1122 4.8714 7.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5278 -219.2424 -229.7685 1.4217 3.1077 -10.2764

JOB |

Energies

Energy Value Units
SCF Done: -1633.18035393 Eh
Zero-point correction 0.589780 Eh
Thermal correction to Energy 0.624231 Eh
Thermal correction to Enthalpy 0.625175 Eh
Thermal correction to Gibbs Free Energy 0.515670 Eh
Sum of electronic and zero-point Energies -1632.590574 Eh
Sum of electronic and thermal Energies -1632.556123 Eh
Sum of electronic and thermal Enthalpies -1632.555179 Eh
Sum of electronic and thermal Free Energies -1632.664683 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6462 5.1122 4.8714 7.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5279 -219.2424 -229.7685 1.4217 3.1077 -10.2764

JOB |

Energies

Energy Value Units
SCF Done: -1634.59330293 Eh

Energy Value Units
HF -1634.5933029 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7111 5.1300 4.7045 7.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4186 -220.9960 -230.7160 2.1407 3.2514 -10.3127

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