GENERAL INFO

Title: /103 103_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476244
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H37BF6IN2
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: -2308.93217857 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6420 9.8102 6.0659 11.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.0819 -254.8293 -269.7160 2.2482 14.9254 9.3942

JOB |

Energies

Energy Value Units
SCF Done: -2308.93217857 Eh
Zero-point correction 0.645420 Eh
Thermal correction to Energy 0.688927 Eh
Thermal correction to Enthalpy 0.689871 Eh
Thermal correction to Gibbs Free Energy 0.564283 Eh
Sum of electronic and zero-point Energies -2308.286758 Eh
Sum of electronic and thermal Energies -2308.243251 Eh
Sum of electronic and thermal Enthalpies -2308.242307 Eh
Sum of electronic and thermal Free Energies -2308.367896 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6420 9.8102 6.0659 11.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.0818 -254.8293 -269.7159 2.2482 14.9254 9.3942

JOB |

Energies

Energy Value Units
SCF Done: -2311.15812344 Eh

Energy Value Units
HF -2311.1581234 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5422 9.7158 6.0004 11.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1707 -257.1381 -271.5186 1.9549 14.5803 9.4043

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