GENERAL INFO

Title: /35 35_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474659
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H18BINO
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: -1262.64142172 Eh

Spin

S^2

S**2 before annihilation = 0.7855

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2533 -1.0549 2.1698 3.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9458 -162.1819 -168.2800 3.2984 -0.9580 -10.6111

JOB |

Energies

Energy Value Units
SCF Done: -1262.64142172 Eh
Zero-point correction 0.337677 Eh
Thermal correction to Energy 0.359583 Eh
Thermal correction to Enthalpy 0.360527 Eh
Thermal correction to Gibbs Free Energy 0.282333 Eh
Sum of electronic and zero-point Energies -1262.303744 Eh
Sum of electronic and thermal Energies -1262.281839 Eh
Sum of electronic and thermal Enthalpies -1262.280894 Eh
Sum of electronic and thermal Free Energies -1262.359088 Eh

Spin

S^2

S**2 before annihilation = 0.7855

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2533 -1.0549 2.1698 3.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9457 -162.1819 -168.2800 3.2984 -0.9580 -10.6111

JOB |

Energies

Energy Value Units
SCF Done: -1263.67650621 Eh

Energy Value Units
HF -1263.6765062 Eh

Spin

S^2

S**2 before annihilation = 0.7847

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2013 -1.2005 2.1572 3.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5873 -162.9895 -168.7674 3.1279 -0.8498 -10.5707

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