GENERAL INFO

Title: /38 38_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474737
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H18BIN3
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: -1144.61484814 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2953 1.8712 2.9040 3.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5471 -142.0216 -156.0631 10.5277 -5.6534 4.5437

JOB |

Energies

Energy Value Units
SCF Done: -1144.61484814 Eh
Zero-point correction 0.321570 Eh
Thermal correction to Energy 0.341462 Eh
Thermal correction to Enthalpy 0.342406 Eh
Thermal correction to Gibbs Free Energy 0.268217 Eh
Sum of electronic and zero-point Energies -1144.293278 Eh
Sum of electronic and thermal Energies -1144.273387 Eh
Sum of electronic and thermal Enthalpies -1144.272442 Eh
Sum of electronic and thermal Free Energies -1144.346632 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2953 1.8712 2.9040 3.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5471 -142.0216 -156.0631 10.5278 -5.6534 4.5437

JOB |

Energies

Energy Value Units
SCF Done: -1145.52340135 Eh

Energy Value Units
HF -1145.5234014 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1878 1.8880 2.9320 3.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0240 -142.3023 -156.4874 10.5819 -5.3270 4.7768

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