GENERAL INFO

Title: /136 136_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476964
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C11H17BIN2
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: -860.919400634 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1290 3.9209 0.3221 8.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6119 -108.9782 -102.3038 -4.1935 -2.9311 -5.4976

JOB |

Energies

Energy Value Units
SCF Done: -860.919400634 Eh
Zero-point correction 0.266947 Eh
Thermal correction to Energy 0.283700 Eh
Thermal correction to Enthalpy 0.284645 Eh
Thermal correction to Gibbs Free Energy 0.218471 Eh
Sum of electronic and zero-point Energies -860.652454 Eh
Sum of electronic and thermal Energies -860.635700 Eh
Sum of electronic and thermal Enthalpies -860.634756 Eh
Sum of electronic and thermal Free Energies -860.700930 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1290 3.9209 0.3221 8.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6119 -108.9782 -102.3038 -4.1935 -2.9311 -5.4976

JOB |

Energies

Energy Value Units
SCF Done: -861.528516169 Eh

Energy Value Units
HF -861.5285162 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0511 3.8965 0.3310 8.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1931 -109.7433 -103.0552 -3.7344 -2.7000 -5.4780

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