GENERAL INFO

Title: /102 102_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476221
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17BIN2
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: -1013.21128538 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2343 0.1606 -2.4604 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3557 -134.2579 -134.6667 -11.6588 5.0944 -8.8329

JOB |

Energies

Energy Value Units
SCF Done: -1013.21128538 Eh
Zero-point correction 0.290698 Eh
Thermal correction to Energy 0.309427 Eh
Thermal correction to Enthalpy 0.310371 Eh
Thermal correction to Gibbs Free Energy 0.239618 Eh
Sum of electronic and zero-point Energies -1012.920587 Eh
Sum of electronic and thermal Energies -1012.901859 Eh
Sum of electronic and thermal Enthalpies -1012.900915 Eh
Sum of electronic and thermal Free Energies -1012.971667 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2343 0.1606 -2.4604 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3558 -134.2579 -134.6667 -11.6588 5.0944 -8.8329

JOB |

Energies

Energy Value Units
SCF Done: -1013.97916818 Eh

Energy Value Units
HF -1013.9791682 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1703 0.2942 -2.4248 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9600 -135.4358 -135.1286 -11.5551 4.9950 -8.5777

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