GENERAL INFO

Title: /114 114_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476478
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H15BCl3IN3
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: -2522.95607380 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6174 6.9918 -1.1249 7.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4258 -196.6248 -181.2082 11.3414 -9.0902 -7.4746

JOB |

Energies

Energy Value Units
SCF Done: -2522.95607380 Eh
Zero-point correction 0.292658 Eh
Thermal correction to Energy 0.316401 Eh
Thermal correction to Enthalpy 0.317346 Eh
Thermal correction to Gibbs Free Energy 0.233019 Eh
Sum of electronic and zero-point Energies -2522.663416 Eh
Sum of electronic and thermal Energies -2522.639672 Eh
Sum of electronic and thermal Enthalpies -2522.638728 Eh
Sum of electronic and thermal Free Energies -2522.723054 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6174 6.9918 -1.1250 7.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4258 -196.6248 -181.2081 11.3414 -9.0902 -7.4746

JOB |

Energies

Energy Value Units
SCF Done: -2524.33642306 Eh

Energy Value Units
HF -2524.3364231 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8460 6.9071 -1.1789 7.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2849 -197.1952 -181.9563 12.1479 -8.9707 -7.0743

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