GENERAL INFO

Title: /13 13_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474172
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H9BF6IN4
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: -1640.13568579 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6944 6.4959 -1.4628 10.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7385 -142.8233 -157.0543 12.1553 -11.1289 -4.1955

JOB |

Energies

Energy Value Units
SCF Done: -1640.13568579 Eh
Zero-point correction 0.225011 Eh
Thermal correction to Energy 0.247653 Eh
Thermal correction to Enthalpy 0.248597 Eh
Thermal correction to Gibbs Free Energy 0.166005 Eh
Sum of electronic and zero-point Energies -1639.910675 Eh
Sum of electronic and thermal Energies -1639.888033 Eh
Sum of electronic and thermal Enthalpies -1639.887089 Eh
Sum of electronic and thermal Free Energies -1639.969681 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6944 6.4959 -1.4628 10.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7385 -142.8234 -157.0543 12.1553 -11.1289 -4.1955

JOB |

Energies

Energy Value Units
SCF Done: -1641.66966429 Eh

Energy Value Units
HF -1641.6696643 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6321 6.4804 -1.2982 10.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0488 -143.8421 -157.9406 12.6120 -10.7517 -4.5387

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