GENERAL INFO

Title: /77 77_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475652
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H31B3IN6
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: -1518.59997793 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1760 -3.1919 -0.1022 3.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5181 -196.0934 -192.5272 14.5524 -4.9624 -3.2920

JOB |

Energies

Energy Value Units
SCF Done: -1518.59997793 Eh
Zero-point correction 0.510517 Eh
Thermal correction to Energy 0.542347 Eh
Thermal correction to Enthalpy 0.543292 Eh
Thermal correction to Gibbs Free Energy 0.440966 Eh
Sum of electronic and zero-point Energies -1518.089461 Eh
Sum of electronic and thermal Energies -1518.057631 Eh
Sum of electronic and thermal Enthalpies -1518.056686 Eh
Sum of electronic and thermal Free Energies -1518.159012 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1760 -3.1919 -0.1022 3.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5181 -196.0934 -192.5272 14.5524 -4.9624 -3.2920

JOB |

Energies

Energy Value Units
SCF Done: -1519.90519313 Eh

Energy Value Units
HF -1519.9051931 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2133 -3.0678 -0.0851 3.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3395 -197.0432 -193.4003 14.2579 -5.0242 -3.3296

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