GENERAL INFO

Title: /106 106_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476312
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H31BIN2
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: -1326.19316648 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1312 1.0773 -5.6358 5.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6780 -180.2260 -191.1859 -1.4347 2.3143 5.0640

JOB |

Energies

Energy Value Units
SCF Done: -1326.19316648 Eh
Zero-point correction 0.494930 Eh
Thermal correction to Energy 0.523372 Eh
Thermal correction to Enthalpy 0.524316 Eh
Thermal correction to Gibbs Free Energy 0.431011 Eh
Sum of electronic and zero-point Energies -1325.698237 Eh
Sum of electronic and thermal Energies -1325.669795 Eh
Sum of electronic and thermal Enthalpies -1325.668851 Eh
Sum of electronic and thermal Free Energies -1325.762156 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1312 1.0774 -5.6358 5.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6780 -180.2260 -191.1859 -1.4347 2.3142 5.0641

JOB |

Energies

Energy Value Units
SCF Done: -1327.29246719 Eh

Energy Value Units
HF -1327.2924672 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1181 1.0029 -5.5903 5.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5347 -181.3877 -192.3636 -1.5206 2.0973 4.7142

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