GENERAL INFO

Title: /3 3_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474540
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H9BIN6O
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: -1264.22186404 Eh

Spin

S^2

S**2 before annihilation = 0.7794

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5506 13.2844 -0.0002 15.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3451 -141.3961 -144.7363 21.5859 0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1264.22186404 Eh
Zero-point correction 0.221486 Eh
Thermal correction to Energy 0.242390 Eh
Thermal correction to Enthalpy 0.243335 Eh
Thermal correction to Gibbs Free Energy 0.164278 Eh
Sum of electronic and zero-point Energies -1264.000378 Eh
Sum of electronic and thermal Energies -1263.979474 Eh
Sum of electronic and thermal Enthalpies -1263.978529 Eh
Sum of electronic and thermal Free Energies -1264.057586 Eh

Spin

S^2

S**2 before annihilation = 0.7794

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5506 13.2844 -0.0002 15.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3451 -141.3961 -144.7363 21.5860 0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1265.28532566 Eh

Energy Value Units
HF -1265.2853257 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9226 13.3278 -0.0001 16.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5290 -142.6861 -145.2601 22.1921 0.0006 0.0007

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