GENERAL INFO

Title: /11 11_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474128
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H10BF6IN3
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: -1662.17402928 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3775 -3.0205 2.6995 12.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6335 -159.3903 -161.5428 10.7315 -14.4978 -1.3849

JOB |

Energies

Energy Value Units
SCF Done: -1662.17402928 Eh
Zero-point correction 0.241834 Eh
Thermal correction to Energy 0.265055 Eh
Thermal correction to Enthalpy 0.265999 Eh
Thermal correction to Gibbs Free Energy 0.182353 Eh
Sum of electronic and zero-point Energies -1661.932195 Eh
Sum of electronic and thermal Energies -1661.908974 Eh
Sum of electronic and thermal Enthalpies -1661.908030 Eh
Sum of electronic and thermal Free Energies -1661.991676 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3775 -3.0205 2.6995 12.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6335 -159.3903 -161.5429 10.7315 -14.4978 -1.3849

JOB |

Energies

Energy Value Units
SCF Done: -1663.72908517 Eh

Energy Value Units
HF -1663.7290852 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5350 -2.9354 2.7280 12.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7839 -160.0675 -162.6398 10.9607 -14.6002 -1.6053

Report data Creative Commons License
This HTML file Creative Commons License