GENERAL INFO

Title: /101 101_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476202
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BCl2IN2
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: -1778.59932066 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3842 4.1065 1.3345 6.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1967 -134.5774 -136.0730 -7.4816 0.0173 0.8354

JOB |

Energies

Energy Value Units
SCF Done: -1778.59932066 Eh
Zero-point correction 0.224674 Eh
Thermal correction to Energy 0.243515 Eh
Thermal correction to Enthalpy 0.244460 Eh
Thermal correction to Gibbs Free Energy 0.171541 Eh
Sum of electronic and zero-point Energies -1778.374647 Eh
Sum of electronic and thermal Energies -1778.355805 Eh
Sum of electronic and thermal Enthalpies -1778.354861 Eh
Sum of electronic and thermal Free Energies -1778.427780 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3842 4.1065 1.3345 6.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1967 -134.5774 -136.0730 -7.4816 0.0173 0.8354

JOB |

Energies

Energy Value Units
SCF Done: -1779.52348491 Eh

Energy Value Units
HF -1779.5234849 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1859 4.0208 1.4989 5.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3140 -135.3202 -136.7130 -7.7109 -0.0918 0.4933

Report data Creative Commons License
This HTML file Creative Commons License