GENERAL INFO

Title: /120 120_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476615
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H21BIP
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1590.15101474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8788 6.4793 2.6318 7.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8870 -187.1331 -171.7236 2.6274 3.9863 -7.7666

JOB |

Energies

Energy Value Units
SCF Done: -1590.15101474 Eh
Zero-point correction 0.384738 Eh
Thermal correction to Energy 0.408598 Eh
Thermal correction to Enthalpy 0.409543 Eh
Thermal correction to Gibbs Free Energy 0.326552 Eh
Sum of electronic and zero-point Energies -1589.766276 Eh
Sum of electronic and thermal Energies -1589.742416 Eh
Sum of electronic and thermal Enthalpies -1589.741472 Eh
Sum of electronic and thermal Free Energies -1589.824463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8788 6.4793 2.6318 7.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8869 -187.1331 -171.7236 2.6274 3.9863 -7.7666

JOB |

Energies

Energy Value Units
SCF Done: -1591.27880614 Eh

Energy Value Units
HF -1591.2788061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7674 6.3901 2.5755 7.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2687 -188.3919 -171.8946 2.4236 3.8639 -7.8038

Report data Creative Commons License
This HTML file Creative Commons License