GENERAL INFO

Title: /116 116_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476522
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H27BIP
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: -1860.26509353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3918 3.0777 -5.2312 6.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2612 -207.9011 -224.4902 1.2878 1.7691 4.2609

JOB |

Energies

Energy Value Units
SCF Done: -1860.26509353 Eh
Zero-point correction 0.494868 Eh
Thermal correction to Energy 0.525006 Eh
Thermal correction to Enthalpy 0.525950 Eh
Thermal correction to Gibbs Free Energy 0.431746 Eh
Sum of electronic and zero-point Energies -1859.770225 Eh
Sum of electronic and thermal Energies -1859.740087 Eh
Sum of electronic and thermal Enthalpies -1859.739143 Eh
Sum of electronic and thermal Free Energies -1859.833348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3918 3.0777 -5.2312 6.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2612 -207.9011 -224.4902 1.2878 1.7691 4.2609

JOB |

Energies

Energy Value Units
SCF Done: -1861.66934928 Eh

Energy Value Units
HF -1861.6693493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3515 3.0218 -5.2554 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0280 -208.5249 -225.8247 1.3540 1.8847 4.3557

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