GENERAL INFO

Title: /75 75_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475634
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H35BIN2
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: -1252.48237538 Eh

Spin

S^2

S**2 before annihilation = 0.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8809 -2.7487 1.4598 3.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4301 -172.8812 -174.0296 5.9665 -9.1189 6.8715

JOB |

Energies

Energy Value Units
SCF Done: -1252.48237538 Eh
Zero-point correction 0.526842 Eh
Thermal correction to Energy 0.555989 Eh
Thermal correction to Enthalpy 0.556933 Eh
Thermal correction to Gibbs Free Energy 0.465233 Eh
Sum of electronic and zero-point Energies -1251.955534 Eh
Sum of electronic and thermal Energies -1251.926387 Eh
Sum of electronic and thermal Enthalpies -1251.925442 Eh
Sum of electronic and thermal Free Energies -1252.017143 Eh

Spin

S^2

S**2 before annihilation = 0.7668

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8809 -2.7487 1.4598 3.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4301 -172.8812 -174.0296 5.9665 -9.1189 6.8715

JOB |

Energies

Energy Value Units
SCF Done: -1253.50868407 Eh

Energy Value Units
HF -1253.5086841 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8512 -2.5903 1.2769 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8741 -174.3601 -175.3583 6.0960 -8.9833 7.1773

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