GENERAL INFO

Title: /66 66_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475411
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BIN2
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: -976.303168171 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2844 -6.6730 0.5652 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4344 -117.4541 -125.6116 0.6429 -8.2088 11.5487

JOB |

Energies

Energy Value Units
SCF Done: -976.303168171 Eh
Zero-point correction 0.307697 Eh
Thermal correction to Energy 0.327030 Eh
Thermal correction to Enthalpy 0.327974 Eh
Thermal correction to Gibbs Free Energy 0.255383 Eh
Sum of electronic and zero-point Energies -975.995471 Eh
Sum of electronic and thermal Energies -975.976138 Eh
Sum of electronic and thermal Enthalpies -975.975194 Eh
Sum of electronic and thermal Free Energies -976.047785 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2844 -6.6730 0.5652 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4344 -117.4541 -125.6116 0.6429 -8.2088 11.5487

JOB |

Energies

Energy Value Units
SCF Done: -977.032977536 Eh

Energy Value Units
HF -977.0329775 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2935 -6.5746 0.6185 7.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9959 -118.4930 -126.8661 0.4778 -7.9988 11.9704

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