GENERAL INFO

Title: /75 75_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475631
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: -1326.18150621 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2608 3.8975 5.6715 8.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6048 -169.7998 -187.9777 -1.7581 -3.4682 4.6707

JOB |

Energies

Energy Value Units
SCF Done: -1326.18150621 Eh
Zero-point correction 0.497165 Eh
Thermal correction to Energy 0.525331 Eh
Thermal correction to Enthalpy 0.526275 Eh
Thermal correction to Gibbs Free Energy 0.435915 Eh
Sum of electronic and zero-point Energies -1325.684342 Eh
Sum of electronic and thermal Energies -1325.656175 Eh
Sum of electronic and thermal Enthalpies -1325.655231 Eh
Sum of electronic and thermal Free Energies -1325.745591 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2608 3.8975 5.6715 8.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6048 -169.7998 -187.9777 -1.7581 -3.4682 4.6707

JOB |

Energies

Energy Value Units
SCF Done: -1327.27983623 Eh

Energy Value Units
HF -1327.2798362 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1927 3.7840 5.7166 8.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2270 -170.9610 -189.5027 -1.5342 -3.2435 4.5712

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