GENERAL INFO

Title: /37 38_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474715
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H16BIN3
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: -1181.44575293 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6902 4.6504 -0.4766 10.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5804 -141.7303 -161.3989 12.1454 0.5136 -9.5578

JOB |

Energies

Energy Value Units
SCF Done: -1181.44575293 Eh
Zero-point correction 0.304590 Eh
Thermal correction to Energy 0.324329 Eh
Thermal correction to Enthalpy 0.325273 Eh
Thermal correction to Gibbs Free Energy 0.251799 Eh
Sum of electronic and zero-point Energies -1181.141163 Eh
Sum of electronic and thermal Energies -1181.121424 Eh
Sum of electronic and thermal Enthalpies -1181.120480 Eh
Sum of electronic and thermal Free Energies -1181.193954 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6902 4.6504 -0.4766 10.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5804 -141.7303 -161.3989 12.1454 0.5136 -9.5578

JOB |

Energies

Energy Value Units
SCF Done: -1182.39153680 Eh

Energy Value Units
HF -1182.3915368 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5783 4.5134 -0.4621 10.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2463 -141.9880 -161.9485 12.0700 0.1960 -9.3297

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