GENERAL INFO

Title: /101 101_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476201
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: -1778.60820192 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1601 0.8199 1.9762 2.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3229 -130.7221 -143.1847 9.9663 1.8751 6.9936

JOB |

Energies

Energy Value Units
SCF Done: -1778.60820192 Eh
Zero-point correction 0.223938 Eh
Thermal correction to Energy 0.242671 Eh
Thermal correction to Enthalpy 0.243615 Eh
Thermal correction to Gibbs Free Energy 0.172797 Eh
Sum of electronic and zero-point Energies -1778.384264 Eh
Sum of electronic and thermal Energies -1778.365531 Eh
Sum of electronic and thermal Enthalpies -1778.364587 Eh
Sum of electronic and thermal Free Energies -1778.435405 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1601 0.8199 1.9762 2.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3229 -130.7221 -143.1847 9.9663 1.8751 6.9936

JOB |

Energies

Energy Value Units
SCF Done: -1779.53338094 Eh

Energy Value Units
HF -1779.5333809 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3318 0.9099 1.7925 2.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1188 -131.9615 -143.5388 9.9084 2.0921 6.8724

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